GSK-2636771

Identification

Generic Name

GSK-2636771

DrugBank Accession Number

DB11795

Background

GSK2636771 has been used in trials studying the treatment of CANCER, LYMPHOMA, Solid Neoplasm, Recurrent Solid Neoplasm, and Advanced Malignant Neoplasm, among others.

Type

Small Molecule

Groups

Investigational

Structure

3D

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MOLSDF3D-SDFPDBSMILESInChI

Similar Structures

Structure for GSK-2636771 (DB11795)

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Weight

Average: 433.431
Monoisotopic: 433.161326069

Chemical Formula

C₂₂H₂₂F₃N₃O₃

Synonyms

Not Available

External IDs

• GSK2636771

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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects

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Toxicity

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">

Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">

This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.

• Approved
• Vet approved
• Nutraceutical
• Illicit
• Withdrawn
• Investigational
• Experimental
• All Drugs

Drug	Interaction
Integrate drug-drug interactions in your software
Ambroxol	The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Ambroxol.
Articaine	The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Articaine.
Benzocaine	The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Benzocaine.
Benzyl alcohol	The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Benzyl alcohol.
Bupivacaine	The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Bupivacaine.

Food Interactions

Not Available

Categories

Drug Categories

• Antineoplastic Agents
• Enzyme Inhibitors
• Oxazines
• Protein Kinase Inhibitors

Chemical TaxonomyProvided by Classyfire

Description

This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Benzimidazoles / Dialkylarylamines / Toluenes / N-substituted imidazoles / Morpholines / Heteroaromatic compounds / Amino acids / Oxacyclic compounds / Azacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Dialkyl ethers / Hydrocarbon derivatives / Organic oxides / Organofluorides / Organopnictogen compounds / Alkyl fluorides

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Substituents

Alkyl fluoride / Alkyl halide / Amine / Amino acid / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzimidazole / Carboxylic acid / Carboxylic acid derivative / Dialkyl ether / Dialkylarylamine / Ether / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Monocarboxylic acid or derivatives / Morpholine / N-substituted imidazole / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organofluoride / Organohalogen compound / Organoheterocyclic compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound / Oxacycle / Oxazinane / Tertiary aliphatic/aromatic amine / Tertiary amine / Toluene / Trifluoromethylbenzene

show 25 more

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Affected organisms

Not Available

Chemical Identifiers

UNII

DW94IAT0LS

CAS number

1372540-25-4

InChI Key

XTKLTGBKIDQGQL-UHFFFAOYSA-N

InChI

InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)

IUPAC Name

2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(morpholin-4-yl)-1H-1,3-benzodiazole-4-carboxylic acid

SMILES

CC1=NC2=C(C=C(C=C2N1CC1=C(C)C(=CC=C1)C(F)(F)F)N1CCOCC1)C(O)=O

References

General References

Not Available

External Links

PubChem Compound

56949517

PubChem Substance

347828144

ChemSpider

27289074

BindingDB

50059637

ChEMBL

CHEMBL3188551

ZINC

ZINC000077024226

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">

Phase	Status	Purpose	Conditions	Count
2	Active Not Recruiting	Screening	Advanced Malignant Solid Tumor / Bladder Carcinoma / Breast Carcinoma / Carcinoma of the Head and Neck / Carcinoma of the Skin / Cervical Carcinoma / Colon Carcinoma / Colorectal Carcinoma (CRC) / Endometrial Carcinoma / Esophageal Carcinoma / Gastric Carcinoma / Glioma / Liver and Intrahepatic Bile Duct Carcinoma / Lung Carcinoma / Lymphoma / Malignant Uterine Neoplasm / Melanoma / Multiple Myeloma (MM) / Ovarian Carcinoma / Pancreatic Carcinoma / Prostate Carcinoma / Rectal Carcinoma / Recurrent Bladder Carcinoma / Recurrent Breast Carcinoma / Recurrent Cervical Carcinoma / Recurrent Colon Carcinoma / Recurrent Colorectal Carcinoma / Recurrent Esophageal Carcinoma / Recurrent Gastric Carcinoma / Recurrent Gliomas / Recurrent Head and Neck Carcinoma / Recurrent Liver Carcinoma / Recurrent Lung Carcinoma / Recurrent Lymphoma / Recurrent Malignant Solid Neoplasm / Recurrent Melanoma / Recurrent multiple myeloma / Recurrent Ovarian Carcinoma / Recurrent Pancreatic Carcinoma / Recurrent Prostate Carcinoma / Recurrent Rectal Carcinoma / Recurrent Skin Carcinoma / Recurrent Thyroid Gland Carcinoma / Recurrent Uterine Corpus Cancer / Refractory Lymphomas / Refractory Malignant Solid Neoplasm / Refractory Multiple Myeloma / Renal Carcinoma / Thyroid Gland Carcinoma / Uterine Corpus Cancer	1
2	Active Not Recruiting	Treatment	Advanced Lymphomas / Advanced Malignant Solid Tumor / Hematopoietic and Lymphoid System Neoplasm / Refractory Lymphomas / Refractory Malignant Solid Neoplasm / Refractory Multiple Myeloma	2
1	Completed	Treatment	Cancer	1
1	Completed	Treatment	Neoplasm	1
1, 2	Active Not Recruiting	Treatment	Melanoma and Other Malignant Neoplasms of Skin / Metastatic Melanoma	1

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0114 mg/mL	ALOGPS
logP	3.95	ALOGPS
logP	2.64	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.79	Chemaxon
pKa (Strongest Basic)	6.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	67.59 Å2	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	110.69 m3·mol-1	Chemaxon
Polarizability	42.32 Å3	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0000900000-025d39d19fd3e9c1b79f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0006900000-fdc58c4237be3776c018
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0060900000-c36c6ddd5eef90814560
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0039200000-2163e4e9808c4ca89fa7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uyl-0407900000-843382673ee90d419e90
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-c0da1cf0ee424b8bb99e
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å2)	Source type	Source
[M-H]-	193.69212	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.05013	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.94312	predicted	DeepCCS 1.0 (2019)

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Drug created at October 20, 2016 20:48 / Updated at June 12, 2020 16:53