Details of the Drug

General Information of Drug (ID: DMJM8OQ)

Drug Name
BMS pyrazole inhibitor 7f
Synonyms
CHEMBL468927; BMS pyrazole inhibitor 7f; ASIS-P021; GTPL7030; SCHEMBL14565559; ZINC40891759; BDBM50258790; (2S)-2-amino-N-[(3-{5-[5-(1,3-benzothiazol-7-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}phenyl)methyl]propanamide; (S)-2-amino-N-(3-(5-(5-(benzo[d]thiazol-7-yl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
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): 2 Molecular Weight (mw) 513.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C23H18F3N7O2S
IUPAC Name
(2S)-2-amino-N-[[3-[5-[5-(1,3-benzothiazol-7-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
Canonical SMILES
C[C@@H](C(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C3=NN=C(O3)C4=C5C(=CC=C4)N=CS5)N
InChI
InChI=1S/C23H18F3N7O2S/c1-12(27)20(34)28-10-13-4-2-5-14(8-13)33-17(9-18(32-33)23(24,25)26)22-31-30-21(35-22)15-6-3-7-16-19(15)36-11-29-16/h2-9,11-12H,10,27H2,1H3,(H,28,34)/t12-/m0/s1
InChIKey
KODBDIFHMBDFOH-LBPRGKRZSA-N
Cross-matching ID
PubChem CID
44219611
ChEBI ID
CHEMBL468927
TTD ID
D0BU8W
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone-arginine methyltransferase CARM1 (CARM1) TTIZQFJ CARM1_HUMAN Inhibitor [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: 7030).
2 Optimization of pyrazole inhibitors of Coactivator Associated Arginine Methyltransferase 1 (CARM1). Bioorg Med Chem Lett. 2009 Jun 1;19(11):2924-7.