Details of the Drug

General Information of Drug (ID: DMM0VO3)

Drug Name
BSI-201
Synonyms Iniparib; NIBA; INO2BA; IND-71677; SAR-240550; Iniparib, NSC-746045, IND-71677, BSI201, BSI-201; 4-Iodo-3-nitrobenzamide; 4-iodo-3-nitro-benzamide
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 292.03
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H5IN2O3
IUPAC Name
4-iodo-3-nitrobenzamide
Canonical SMILES
C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I
InChI
InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
InChIKey
MDOJTZQKHMAPBK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9796068
ChEBI ID
CHEMBL95067
CAS Number
160003-66-7
UNII
2ZWI7KHK8F
DrugBank ID
DB13877
TTD ID
D0IK5F
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Poly [ADP-ribose] polymerase (PARP) TTEBCY8 NOUNIPROTAC Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Breast cancer type 1 susceptibility protein (BRCA1) OT5BN6VH BRCA1_HUMAN Drug Response [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8360).
2 Failure of iniparib to inhibit poly(ADP-Ribose) polymerase in vitro. Clin Cancer Res. 2012 Mar 15;18(6):1655-62.
3 Response of subtype-specific human breast cancer-derived cells to poly(ADP-ribose) polymerase and checkpoint kinase 1 inhibition. Cancer Sci. 2011 Oct;102(10):1882-8. doi: 10.1111/j.1349-7006.2011.02016.x. Epub 2011 Jul 21.