Details of the Drug

General Information of Drug (ID: DMU5TGC)

Drug Name
JSM-10292
Synonyms Bradykinin B2 receptor antagonist (pain/inflammation), Jerini
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 519.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H24F3N5O2
IUPAC Name
1-[[4-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridin-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
Canonical SMILES
CC1=C(C(=NC=C1)CN2C=CC=C(C2=O)C(F)(F)F)COC3=CC=CC4=C(C=C(N=C43)C)C5=C(C=NN5)C
InChI
InChI=1S/C28H24F3N5O2/c1-16-9-10-32-23(14-36-11-5-7-22(27(36)37)28(29,30)31)21(16)15-38-24-8-4-6-19-20(12-18(3)34-26(19)24)25-17(2)13-33-35-25/h4-13H,14-15H2,1-3H3,(H,33,35)
InChIKey
KFVOKCIYVVCZGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25019714
ChEBI ID
CHEMBL563956
CAS Number
1064674-16-3
TTD ID
D07OCC
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B2 bradykinin receptor (BDKRB2) TTGY8IW BKRB2_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
B2 bradykinin receptor (BDKRB2) DTT BDKRB2 6.64E-04 -0.24 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800024715)
2 Binding characteristics of [3H]-JSM10292: a new cell membrane-permeant non-peptide bradykinin B2 receptor antagonist. Br J Pharmacol. 2012 Oct;167(4):839-53.