NAV

ABSK-091

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

Identification

Generic Name
ABSK-091
DrugBank Accession Number
DB18442
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 463.582
Monoisotopic: 463.258339943
Chemical Formula
C26H33N5O3
Synonyms
  • Benzamide, n-(5-(2-(3,5-dimethoxyphenyl)ethyl)-1h-pyrazol-3-yl)-4-((3r,5s)-3,5-dimethyl-1-piperazinyl)-, rel-
External IDs
  • ABSK-091
  • AZD 4547
  • AZD-4547
  • AZD4547
  • KB-74810
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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
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.
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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / Aminobenzoic acids and derivatives / Dimethoxybenzenes / Benzamides / Phenoxy compounds / Dialkylarylamines / Aniline and substituted anilines / Benzoyl derivatives / Anisoles / Alkyl aryl ethers
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Substituents
Alkyl aryl ether / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Anisole / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrazoles, N-arylpiperazine, benzamides (CHEBI:63453)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
1035270-39-3
InChI Key
VRQMAABPASPXMW-HDICACEKSA-N
InChI
InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
IUPAC Name
N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
SMILES
COC1=CC(OC)=CC(CCC2=CC(NC(=O)C3=CC=C(C=C3)N3C[C@H](C)N[C@H](C)C3)=NN2)=C1

References

General References
Not Available
Not Available

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2Active Not RecruitingScreeningAdvanced 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 Cancer1
2Active Not RecruitingTreatmentAdenocarcinomas / Non-Small Cell Lung Cancer (NSCLC) / Squamous Cell Carcinoma (SCC)1
2Active Not RecruitingTreatmentMetastatic Breast Cancer1
2CompletedTreatmentAdvanced Lymphomas / Advanced Malignant Solid Tumor / Hematopoietic and Lymphoid System Neoplasm / Refractory Lymphomas / Refractory Malignant Solid Neoplasm / Refractory Plasma Cell Myeloma1
2CompletedTreatmentMetastatic Non-Small Cell Lung Cancer1

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
logP4.35Chemaxon
pKa (Strongest Acidic)14.16Chemaxon
pKa (Strongest Basic)8.97Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area91.51 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity136.91 m3·mol-1Chemaxon
Polarizability53.72 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-03di-0000900000-8751712d2b43b3cb11d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0000900000-ddc098c83525a3995d5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01x0-0000900000-b09fd659d1c06303ce00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gx1-0000900000-69c56ab27e5d1e370549
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0260900000-1f01484485e7ae8e37e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-3295500000-fba979662fc24691e600
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]-239.7845925
predicted
DarkChem Lite v0.1.0
[M-H]-210.58626
predicted
DeepCCS 1.0 (2019)
[M+H]+240.3768925
predicted
DarkChem Lite v0.1.0
[M+H]+212.98183
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.0495
predicted
DeepCCS 1.0 (2019)

Drug created at September 23, 2023 01:18 / Updated at February 21, 2024 02:34