NAV

PF-477736

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
PF-477736
DrugBank Accession Number
DB12611
Background

PF-00477736 has been used in trials studying the treatment of Neoplasms.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 419.489
Monoisotopic: 419.206973073
Chemical Formula
C22H25N7O2
Synonyms
Not Available
External IDs
  • PF-00477736
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1
inhibitor
Humans
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Indoles / N-arylamides / Substituted pyrroles / Benzenoids / Pyrazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Alpha-amino acid amide / Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Heteroaromatic compound / Hydrocarbon derivative
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
XO23PGZ0SM
CAS number
952021-60-2
InChI Key
NDEXUOWTGYUVGA-LJQANCHMSA-N
InChI
InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
IUPAC Name
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide
SMILES
CN1C=C(C=N1)C1=C2C=NNC(=O)C3=C2C(N1)=CC(NC(=O)[C@H](N)C1CCCCC1)=C3

References

General References
Not Available
PubChem Compound
16750408
PubChem Substance
347828825
ChemSpider
21437055
ChEMBL
CHEMBL3990456
ZINC
ZINC000100001820
PDBe Ligand
9DB
PDB Entries
5nxc

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentNeoplasm1

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
PropertyValueSource
Water Solubility0.0684 mg/mLALOGPS
logP2.59ALOGPS
logP1.72Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.56Chemaxon
pKa (Strongest Basic)8.33Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area130.19 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity130.89 m3·mol-1Chemaxon
Polarizability46.11 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0200900000-1342803aea1d203f4556
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-21bcbc9e083f4e2f68c8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-c4ac00cd69686f58c708
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-0013900000-b61b0a24e308e643e766
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-7549300000-bef0c0cdc85fbef4d85d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0093100000-da3f84a09db9deeb85ce
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.1769
predicted
DeepCCS 1.0 (2019)
[M+H]+201.57245
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.48497
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase Chk1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
Molecular Weight
54433.115 Da
References
  1. Yang CY, Liu CR, Chang IY, OuYang CN, Hsieh CH, Huang YL, Wang CI, Jan FW, Wang WL, Tsai TL, Liu H, Tseng CP, Chang YS, Wu CC, Chang KP: Cotargeting CHK1 and PI3K Synergistically Suppresses Tumor Growth of Oral Cavity Squamous Cell Carcinoma in Patient-Derived Xenografts. Cancers (Basel). 2020 Jun 29;12(7). pii: cancers12071726. doi: 10.3390/cancers12071726. [Article]

Drug created at October 20, 2016 23:12 / Updated at June 28, 2022 02:11