Details of the Drug

General Information of Drug (ID: DMK6HMS)

Drug Name
PS020990
Synonyms PS020990; GTPL660
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): 3 Molecular Weight (mw) 578.5
Logarithm of the Partition Coefficient (xlogp) 7.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H33Cl2N7O
IUPAC Name
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide
Canonical SMILES
C1CCC(CC1)CC(C(=O)NCC2=CC=C(C=C2)Cl)NC3=CC(=NC(=N3)NCC4=CC(=CC=C4)Cl)N5C=CN=C5
InChI
InChI=1S/C30H33Cl2N7O/c31-24-11-9-22(10-12-24)18-34-29(40)26(16-21-5-2-1-3-6-21)36-27-17-28(39-14-13-33-20-39)38-30(37-27)35-19-23-7-4-8-25(32)15-23/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,34,40)(H2,35,36,37,38)
InChIKey
HIENPNTVAACRGD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
20814785
TTD ID
D0VF5V

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 Discovery agent
ICD Disease Classification N.A.
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 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: 660).
2 Small molecule antagonists of the bradykinin B1 receptor. Immunopharmacology. 1999 Sep;43(2-3):169-77.