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5-(4-chlorobenzylidene)-3-amino-4-oxo-2-thionothiazolidine

ID: ALA202068

Chembl Id: CHEMBL202068

Cas Number: 17521-20-9

PubChem CID: 1379483

Max Phase: Preclinical

Molecular Formula: C10H7ClN2OS2

Molecular Weight: 270.77

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S

Standard InChI: InChI=1S/C10H7ClN2OS2/c11-7-3-1-6(2-4-7)5-8-9(14)13(12)10(15)16-8/h1-5H,12H2/b8-5-

Standard InChI Key: QTNCEBZYJGVYDL-YVMONPNESA-N

Parent:

ALA202068
3-Amino-5-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-2-thioxo-thiazolidin-4-one

NS5B Hepatitis C virus NS5B RNA-dependent RNA polymerase (3026 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nat2 Arylamine N-acetyltransferase 2 (71 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DAP LL-diaminopimelate aminotransferase, chloroplastic (120 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 270.77	Molecular Weight (Monoisotopic): 269.9688	AlogP: 2.41	#Rotatable Bonds: 1
Polar Surface Area: 46.33	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.87	CX LogP: 3.05	CX LogD: 3.05
Aromatic Rings: 1	Heavy Atoms: 16	QED Weighted: 0.37	Np Likeness Score: -1.77

1. Powers JP, Piper DE, Li Y, Mayorga V, Anzola J, Chen JM, Jaen JC, Lee G, Liu J, Peterson MG, Tonn GR, Ye Q, Walker NP, Wang Z.. (2006) SAR and mode of action of novel non-nucleoside inhibitors of hepatitis C NS5b RNA polymerase., 49 (3): [PMID:16451069] [10.1021/jm050859x]
2. Russell AJ, Westwood IM, Crawford MH, Robinson J, Kawamura A, Redfield C, Laurieri N, Lowe ED, Davies SG, Sim E.. (2009) Selective small molecule inhibitors of the potential breast cancer marker, human arylamine N-acetyltransferase 1, and its murine homologue, mouse arylamine N-acetyltransferase 2., 17 (2): [PMID:19059786] [10.1016/j.bmc.2008.11.032]
3. Fan C, Clay MD, Deyholos MK, Vederas JC.. (2010) Exploration of inhibitors for diaminopimelate aminotransferase., 18 (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001]

Source(1):