Details of the Drug

General Information of Drug (ID: DMSG8RI)

Drug Name
example 131 [WO2009133348]
Synonyms example 131 [WO2009133348]; SCHEMBL1431769; GTPL8489
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): 0 Molecular Weight (mw) 431.5
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H27F2N5O2
IUPAC Name
(2R)-N-[(2S)-1-[(6-aminopyridin-3-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide
Canonical SMILES
CCN1CCC[C@@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)F)F)C(=O)NCC3=CN=C(C=C3)N
InChI
InChI=1S/C22H27F2N5O2/c1-2-29-9-3-4-19(29)22(31)28-18(11-14-5-7-16(23)17(24)10-14)21(30)27-13-15-6-8-20(25)26-12-15/h5-8,10,12,18-19H,2-4,9,11,13H2,1H3,(H2,25,26)(H,27,30)(H,28,31)/t18-,19+/m0/s1
InChIKey
ALLYUHIQZKTLFG-RBUKOAKNSA-N
Cross-matching ID
PubChem CID
44468926
TTD ID
D0Q9VD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tissue kallikrein (KLK1) TT5T3P6 KLK1_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: 8489).
2 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. (Target id: 2865).