Details of the Drug

General Information of Drug (ID: DMNVQ29)

Drug Name
PMID23414845C30
Synonyms 4i4f; GTPL7864; BDBM50430287; 1BR
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 410.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H26N4O2S
IUPAC Name
N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,3-c][2,1]benzothiazin-8-amine
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)CNC2=CC3=C(C=C2)N(S(=O)(=O)C4=C3N(N=C4)C)C
InChI
InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
InChIKey
AVFJKWOKOZKXRX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
70698427
ChEBI ID
CHEMBL2333444
TTD ID
D0AY0F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Focal adhesion kinase 1 (FAK) TTON5IT FAK1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Focal adhesion kinase targeting using in vivo short interfering RNA delivery in neutral liposomes for ovarian carcinoma therapy. Clin Cancer Res. 2006 Aug 15;12(16):4916-24.
2 Structure-based discovery of cellular-active allosteric inhibitors of FAK. Bioorg Med Chem Lett. 2013 Mar 15;23(6):1779-85.