Details of the Drug

General Information of Drug (ID: DM5HUY8)

Drug Name
BMS-863233
Indication
Disease Entry ICD 11 Status REF
Haematological malignancy 2B33.Y Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 289.71
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H12ClN3O2
IUPAC Name
8-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
Canonical SMILES
C1C[C@H](NC1)C2=NC3=C(C(=O)N2)OC4=C3C=C(C=C4)Cl
InChI
InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
InChIKey
JJWLXRKVUJDJKG-VIFPVBQESA-N
Cross-matching ID
PubChem CID
135564632
CAS Number
1169558-38-6
DrugBank ID
DB12357
TTD ID
D03ISJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CDC7-related kinase (CDC7) TTSMTDI CDC7_HUMAN Modulator [2]
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: 8113).
2 Discovery of XL413, a potent and selective CDC7 inhibitor. Bioorg Med Chem Lett. 2012 Jun 1;22(11):3727-31.