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

Topological Polar Surface Area (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
TTD ID: D0O3FC

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	TRPV1-mediated itch in seasonal allergic rhinitis. Allergy. 2009 May;64(5):807-10.
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4	NPPB structure-specifically activates TRPA1 channels. Biochem Pharmacol. 2010 Jul 1;80(1):113-21.
5	Transient receptor potential A1 mediates acetaldehyde-evoked pain sensation. Eur J Neurosci. 2007 Nov;26(9):2516-23.
6	Resolvin D1 attenuates activation of sensory transient receptor potential channels leading to multiple anti-nociception. Br J Pharmacol. 2010 Oct;161(3):707-20.
7	An ion channel essential for sensing chemical damage. J Neurosci. 2007 Oct 17;27(42):11412-5.
8	ANKTM1, a TRP-like channel expressed in nociceptive neurons, is activated by cold temperatures. Cell. 2003 Mar 21;112(6):819-29.
9	Transient receptor potential A1 is a sensory receptor for multiple products of oxidative stress. J Neurosci. 2008 Mar 5;28(10):2485-94.
10	TRPA1 and TRPV1 activation is a novel adjuvant effect mechanism in contact hypersensitivity. J Neuroimmunol. 2009 Feb 15;207(1-2):66-74.
11	Cox-dependent fatty acid metabolites cause pain through activation of the irritant receptor TRPA1. Proc Natl Acad Sci U S A. 2008 Aug 19;105(33):12045-50.