Details of the Drug

General Information of Drug (ID: DMAD3VL)

Drug Name
US9695118, 8
Synonyms SCHEMBL16528302; BDBM77168; YHSRDHPSFFNXQB-UHFFFAOYSA-N; US9695118, 8; N-(5-Chloro-2-ethanesulfonyl-benzyl)-3-trifluoromethyl-benzamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 405.8
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H15ClF3NO3S
IUPAC Name
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
Canonical SMILES
CCS(=O)(=O)C1=C(C=C(C=C1)Cl)CNC(=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C17H15ClF3NO3S/c1-2-26(24,25)15-7-6-14(18)9-12(15)10-22-16(23)11-4-3-5-13(8-11)17(19,20)21/h3-9H,2,10H2,1H3,(H,22,23)
InChIKey
YHSRDHPSFFNXQB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72195071
ChEBI ID
CHEMBL5835040
TTD ID
D0DA4Y
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epithelial discoidin domain receptor 1 (DDR1) TTI1FPZ DDR1_HUMAN Inhibitor [1]
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References

1 Benzamide derivative. US9695118.