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(2E)-1-(1',3'-benzodioxol-5-yl)-3-(2-chloro-quinolin-3-yl)-2-propen-1-one

ID: ALA1946987

Chembl Id: CHEMBL1946987

PubChem CID: 56945523

Max Phase: Preclinical

Molecular Formula: C19H12ClNO3

Molecular Weight: 337.76

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc2c(c1)OCO2

Standard InChI: InChI=1S/C19H12ClNO3/c20-19-14(9-12-3-1-2-4-15(12)21-19)5-7-16(22)13-6-8-17-18(10-13)24-11-23-17/h1-10H,11H2/b7-5+

Standard InChI Key: GIDIHQHBYSWGGI-FNORWQNLSA-N

Parent:

ALA1946987
(E)-1-(1,3-benzodioxol-5-yl)-3-(2-chloro-3-quinolyl)prop-2-en-1-one

ptpA Probable low molecular weight protein-tyrosine-phosphatase (435 Activities)

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

Phosphotyrosine-protein phosphatase PTPB (308 Activities)

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

yopH Tyrosine-protein phosphatase yopH (49 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: 337.76	Molecular Weight (Monoisotopic): 337.0506	AlogP: 4.51	#Rotatable Bonds: 3
Polar Surface Area: 48.42	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 0.35	CX LogP: 4.50	CX LogD: 4.50
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.40	Np Likeness Score: -0.52

1. Chiaradia LD, Martins PG, Cordeiro MN, Guido RV, Ecco G, Andricopulo AD, Yunes RA, Vernal J, Nunes RJ, Terenzi H.. (2012) Synthesis, biological evaluation, and molecular modeling of chalcone derivatives as potent inhibitors of Mycobacterium tuberculosis protein tyrosine phosphatases (PtpA and PtpB)., 55 (1): [PMID:22136336] [10.1021/jm2012062]
2. Martins PG, Menegatti AC, Chiaradia-Delatorre LD, de Oliveira KN, Guido RV, Andricopulo AD, Vernal J, Yunes RA, Nunes RJ, Terenzi H.. (2013) Synthetic chalcones and sulfonamides as new classes of Yersinia enterocolitica YopH tyrosine phosphatase inhibitors., 64 [PMID:23639652] [10.1016/j.ejmech.2013.04.018]

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