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
TTD ID: D0BU8W

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)

MIA Detail

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.