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3-(2-chlorobenzylidene)isobenzofuran-1(3H)-one

ID: ALA209688

Chembl Id: CHEMBL209688

PubChem CID: 677837

Max Phase: Preclinical

Molecular Formula: C15H9ClO2

Molecular Weight: 256.69

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1O/C(=C\c2ccccc2Cl)c2ccccc21

Standard InChI: InChI=1S/C15H9ClO2/c16-13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(17)18-14/h1-9H/b14-9-

Standard InChI Key: INTTUERXXXDBTF-ZROIWOOFSA-N

NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)

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

Human immunodeficiency virus (3636 Activities)

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

tat Human immunodeficiency virus type 1 Tat protein (75 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: 256.69	Molecular Weight (Monoisotopic): 256.0291	AlogP: 4.01	#Rotatable Bonds: 1
Polar Surface Area: 26.30	Molecular Species: ┄	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.96	CX LogD: 3.96
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.72	Np Likeness Score: -0.39

1. Bedoya LM, del Olmo E, Sancho R, Barboza B, Beltrán M, García-Cadenas AE, Sánchez-Palomino S, López-Pérez JL, Muñoz E, San Feliciano A, Alcamí J.. (2006) Anti-HIV activity of stilbene-related heterocyclic compounds., 16 (15): [PMID:16713260] [10.1016/j.bmcl.2006.04.087]
2. Bedoya LM, del Olmo E, Sancho R, Barboza B, Beltrán M, García-Cadenas AE, Sánchez-Palomino S, López-Pérez JL, Muñoz E, San Feliciano A, Alcamí J.. (2006) Anti-HIV activity of stilbene-related heterocyclic compounds., 16 (15): [PMID:16713260] [10.1016/j.bmcl.2006.04.087]

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