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

Identification

Generic Name
Defactinib
DrugBank Accession Number
DB12282
Background

Defactinib has been investigated for the treatment of Malignant Pleural Mesothelioma.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 510.5
Monoisotopic: 510.140942231
Chemical Formula
C20H21F3N8O3S
Synonyms
  • Defactinib
External IDs
  • PF-04554878
  • VS-6063

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Defactinib HydrochlorideL2S469LM491073160-26-5RCHQNUQAHJNRBY-UHFFFAOYSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
Aniline and substituted anilines / Benzoyl derivatives / Aminopyrimidines and derivatives / Secondary alkylarylamines / Pyrazines / Organosulfonamides / Imidolactams / Organic sulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds
show 9 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminopyrimidine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzamide
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
53O87HA2QU
CAS number
1073154-85-4
InChI Key
FWLMVFUGMHIOAA-UHFFFAOYSA-N
InChI
InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
IUPAC Name
N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
SMILES
CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1

References

General References
Not Available
PubChem Compound
25117126
PubChem Substance
347828550
ChemSpider
32695161
ChEMBL
CHEMBL3137331
ZINC
ZINC000103297739
PDBe Ligand
7KD
PDB Entries
5mah

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentAdvanced Lymphomas / Advanced Malignant Solid Neoplasm / Hematopoietic and Lymphoid Cell Neoplasm / Refractory Lymphomas / Refractory Malignant Solid Neoplasm / Refractory Plasma Cell Myeloma1
2CompletedTreatmentLung Cancers / Non-Small Cell Lung Carcinoma (NSCLC)1
2RecruitingTreatmentAdenocarcinomas of the Pancreas / Cancer of the Pancreas / Malignant Neoplasm of Pancreas1
2RecruitingTreatmentAdvanced Malignant Solid Neoplasm / Bladder Carcinoma / Breast Carcinoma / Carcinoma, Pancreatic / Cervical Carcinoma / Colon Carcinoma / Colorectal Cancer / Endometrial Carcinoma / Esophageal Carcinoma / Gastric Carcinoma / Gliomas / Head and Neck Carcinoma / Liver and Intrahepatic Bile Duct Carcinoma / Lung, Carcinoma / Malignant Lymphomas / Malignant Melanoma of Skin / Malignant Uterine Neoplasm / Ovarian Carcinoma / Plasma Cell Myeloma / Prostate Cancer / 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 Ovarian Carcinoma / Recurrent Pancreatic Carcinoma / Recurrent Plasma Cell Myeloma / Recurrent Prostate Carcinoma / Recurrent Rectal Carcinoma / Recurrent Skin Carcinoma / Recurrent Thyroid Gland Carcinoma / Recurrent Uterine Corpus Cancer / Refractory Lymphomas / Refractory Malignant Solid Neoplasm / Refractory Plasma Cell Myeloma / Renal Carcinoma / Skin Carcinoma / Thyroid Gland Carcinoma / Uterine Corpus Cancer1
2RecruitingTreatmentKRAS Activating Mutation / Non-Small Cell Lung Carcinoma (NSCLC)1
2RecruitingTreatmentMetastatic Uveal Melanoma (UM)1
2RecruitingTreatmentOvarian Cancer1
2RecruitingTreatmentPancreatic Adenocarcinoma (Ductal Adenocarcinoma) / Resectable Pancreatic Ductal Adenocarcinoma (PDAC)1
2TerminatedTreatmentMalignant Pleural Mesothelioma (MPM)2
1CompletedOtherHealthy Subjects (HS)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
PropertyValueSource
Water Solubility0.0184 mg/mLALOGPS
logP2.39ALOGPS
logP0.75ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.63ChemAxon
pKa (Strongest Basic)4.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area142.1 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity123.28 m3·mol-1ChemAxon
Polarizability46.05 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created at October 20, 2016 21:49 / Updated at February 21, 2021 18:53