Details of the Drug

General Information of Drug (ID: DMNEVXT)

Drug Name
AMG-5445
Synonyms
AMG-5445; CHEMBL1086586; 4-Methoxy-N-[2,2,2-trichloro-1-(4-chloro-phenylsulfanyl)-ethyl]-benzamide; BAS 00092441; AC1MD3F3; CBDivE_009656; SCHEMBL15159500; MolPort-001-914-251; BDBM50318456; AKOS016361849; AKOS000521797; MCULE-5981280288; ST50216415; 4-methoxy-N-(2,2,2-trichloro-1-(4-chlorophenylthio)ethyl)benzamide; 4-methoxy-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide; 4-methoxy-n-(2,2,2-trichloro-1-((4-chlorophenyl)sulfanyl)ethyl)benzamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 425.2
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H13Cl4NO2S
IUPAC Name
4-methoxy-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
Canonical SMILES
COC1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H13Cl4NO2S/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)
InChIKey
MRIRDTYIRGDISF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2830270
ChEBI ID
CHEMBL1086586
TTD ID
D0O3FC
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transformation-sensitive protein p120 (TRPA1) TTELV3W TRPA1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Transient receptor potential ankyrin 1 (TRPA1) channel as emerging target for novel analgesics and anti-inflammatory agents. J Med Chem. 2010 Jul 22;53(14):5085-107.