Defactinib

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

Identification

Name
Defactinib
Accession Number
DB12282
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
PF-04554878 / VS-6063
Product Ingredients
IngredientUNIICASInChI Key
Defactinib HydrochlorideL2S469LM491073160-26-5RCHQNUQAHJNRBY-UHFFFAOYSA-N
Categories
UNII
53O87HA2QU
CAS number
1073154-85-4
Weight
Average: 510.5
Monoisotopic: 510.140942231
Chemical Formula
C20H21F3N8O3S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
25117126
PubChem Substance
347828550
ChemSpider
32695161
ChEMBL
CHEMBL3137331
HET
7KD
PDB Entries
5mah

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedOtherHealthy Volunteers1
1CompletedTreatmentCancer of the Ovary1
1CompletedTreatmentCancers1
1CompletedTreatmentNon Hematologic Cancers1
1RecruitingTreatmentAdvanced Solid Tumors / Malignant Neoplasm of Pancreas / Tumors, Solid1
1RecruitingTreatmentOvarian Epithelial Cancer1
1TerminatedTreatmentRelapsed Malignant Mesothelioma1
1, 2RecruitingTreatmentCancer of the Ovary1
1, 2RecruitingTreatmentLung Cancer Non-Small Cell Cancer (NSCLC) / Mesothelioma / Neoplasms, Pancreatic1
2Active Not RecruitingTreatmentMalignant Pleural Mesothelioma (MPM)1
2CompletedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC) / Lung Cancers1
2RecruitingTreatmentAdvanced Malignant Neoplasm / Advanced Malignant Solid Neoplasm / Bladder Carcinoma / Carcinoma, Breast / Carcinoma, Colorectal / Carcinoma, Pancreatic / Cervical Carcinoma / Colon Carcinoma / Endometrial Carcinoma / Gastric Carcinoma / Gliomas / Head and Neck Carcinoma / Liver and Intrahepatic Bile Duct Carcinoma / Lung, Carcinoma / Malignant Lymphomas / Malignant Uterine Neoplasm / Melanoma / Oesophageal Carcinoma / 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 Solid Neoplasm / Recurrent Thyroid Gland Carcinoma / Recurrent Uterine Corpus Carcinoma / Refractory Lymphomas / Refractory Malignant Neoplasm / Refractory Malignant Solid Neoplasm / Refractory Plasma Cell Myeloma / Renal Carcinoma / Skin Carcinoma / Solid Neoplasms / Thyroid Gland Carcinoma / Uterine Corpus Cancer1
2TerminatedTreatmentMalignant Pleural Mesothelioma (MPM)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

Taxonomy

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
Benzamide / Benzoyl / Aniline or substituted anilines / Secondary aliphatic/aromatic amine / Aminopyrimidine / Organic sulfonic acid amide / Organosulfonic acid amide / Pyrazine / Pyrimidine / Imidolactam
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:49 / Updated on August 02, 2018 06:36