5-hydroxy-2-(2-(4-oxo-5-(3-phenylallylidene)-2-thioxothiazolidin-3-yl)acetamido)benzoic acid

Names and Identifiers

Canonical SMILES: O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1C(=O)O

Standard InChI: InChI=1S/C21H16N2O5S2/c24-14-9-10-16(15(11-14)20(27)28)22-18(25)12-23-19(26)17(30-21(23)29)8-4-7-13-5-2-1-3-6-13/h1-11,24H,12H2,(H,22,25)(H,27,28)/b7-4+,17-8+

Standard InChI Key: RQUJSPYHWOXZNX-AQHRCUNFSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA2295994
5-hydroxy-2-[[2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

Associated Targets(Human)

DUSP26 Tbio Dual specificity protein phosphatase 26 (14 Activities)

Discover Target: DUSP26

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

Molecule Features

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 440.50	Molecular Weight (Monoisotopic): 440.0501	AlogP: 3.49	#Rotatable Bonds: 6
Polar Surface Area: 106.94	Molecular Species: ACID	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.31	CX Basic pKa: ┄	CX LogP: 4.41	CX LogD: 0.98
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.36	Np Likeness Score: -1.15

References

1. Park H, Kyung A, Lee H, Kang S, Yoon T, Ryu SE, Jeong DG. (2013) Virtual screening and biochemical evaluation of the inhibitors of dual-specificity phosphatase 26, 22 (8): [10.1007/s00044-012-0405-3]

Source

Source(1):

Scientific Literature