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(Z)-3-Ethyl-5-(4-methoxybenzylidene)-2-thioxothiazolidin-4-one

ID: ALA589497

Chembl Id: CHEMBL589497

PubChem CID: 1550750

Max Phase: Preclinical

Molecular Formula: C13H13NO2S2

Molecular Weight: 279.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S

Standard InChI: InChI=1S/C13H13NO2S2/c1-3-14-12(15)11(18-13(14)17)8-9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3/b11-8-

Standard InChI Key: LCYCDCHEFYTADW-FLIBITNWSA-N

Parent:

ALA589497
(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

DAP LL-diaminopimelate aminotransferase, chloroplastic (120 Activities)

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

Bacillus subtilis (32866 Activities)

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

Escherichia coli (133304 Activities)

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

Saccharomyces cerevisiae (19171 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: 279.39	Molecular Weight (Monoisotopic): 279.0388	AlogP: 2.92	#Rotatable Bonds: 3
Polar Surface Area: 29.54	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.16	CX LogD: 3.16
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.63	Np Likeness Score: -1.76

1. 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]
2. Sinko W, Wang Y, Zhu W, Zhang Y, Feixas F, Cox CL, Mitchell DA, Oldfield E, McCammon JA.. (2014) Undecaprenyl diphosphate synthase inhibitors: antibacterial drug leads., 57 (13): [PMID:24827744] [10.1021/jm5004649]

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