General Information of Drug (ID: DML5KXB)

Drug Name
US20160326143, 3
Synonyms CHEMBL3899164; BDBM223228; US20160326143, 3; 2-(5-((4-Chlorophenyl)((1-(trifluoromethyl)cyclopropyl)methyl)amino)-3-methoxypicolinoyl)cyclopropanecarboxylic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 468.9
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H20ClF3N2O4
IUPAC Name
2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
Canonical SMILES
COC1=C(N=CC(=C1)N(C2=CC=C(C=C2)Cl)C(C3CC3)C(F)(F)F)C(=O)C4CC4C(=O)O
InChI
InChI=1S/C22H20ClF3N2O4/c1-32-17-8-14(10-27-18(17)19(29)15-9-16(15)21(30)31)28(13-6-4-12(23)5-7-13)20(11-2-3-11)22(24,25)26/h4-8,10-11,15-16,20H,2-3,9H2,1H3,(H,30,31)
InChIKey
LWAUMGSKFOFDCB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
126961660
TTD ID
D0L5VH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene C4 synthase (LTC4S) TTW7OTG LTC4S_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 COMPOUNDS AND USES. US20160326143.