Details of the Drug

General Information of Drug (ID: DMB4JS7)

Drug Name
US9206139, 5
Synonyms SCHEMBL15692518; CHEMBL3972836; BDBM194646; US9206139, 5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 397.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H22F3N3O3
IUPAC Name
N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanamide
Canonical SMILES
CC(C)(CC1=CC=C(C=C1)C(F)(F)F)C(=O)NC[C@@]2(C(=O)NC(=O)N2)C3CC3
InChI
InChI=1S/C19H22F3N3O3/c1-17(2,9-11-3-5-13(6-4-11)19(20,21)22)14(26)23-10-18(12-7-8-12)15(27)24-16(28)25-18/h3-6,12H,7-10H2,1-2H3,(H,23,26)(H2,24,25,27,28)/t18-/m0/s1
InChIKey
FJEJHTFPLBTMLO-SFHVURJKSA-N
Cross-matching ID
PubChem CID
74221070
ChEBI ID
CHEMBL3972836
TTD ID
D0UM5R
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aggrecanase-1 (ADAMTS4) TTYG6BU ATS4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Aggrecanase inhibitors. US9206139.