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3-(4-(4-Chloro-2-hydroxyphenoxy)phenyl)-7-hydroxy-2Hchromen-2-one

ID: ALA2426556

Chembl Id: CHEMBL2426556

PubChem CID: 72703246

Max Phase: Preclinical

Molecular Formula: C21H13ClO5

Molecular Weight: 380.78

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1oc2cc(O)ccc2cc1-c1ccc(Oc2ccc(Cl)cc2O)cc1

Standard InChI: InChI=1S/C21H13ClO5/c22-14-4-8-19(18(24)10-14)26-16-6-2-12(3-7-16)17-9-13-1-5-15(23)11-20(13)27-21(17)25/h1-11,23-24H

Standard InChI Key: BZJXXFIWFPPGAH-UHFFFAOYSA-N

Parent:

ALA2426556
3-[4-(4-Chloro-2-hydroxy-phenoxy)phenyl]-7-hydroxy-chromen-2-one

3-oxoacyl-(Acyl-carrier protein) reductase (14 Activities)

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

L6 (7924 Activities)

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

fabZ Fatty acid synthase (82 Activities)

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

Plasmodium falciparum (966862 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: 380.78	Molecular Weight (Monoisotopic): 380.0452	AlogP: 5.32	#Rotatable Bonds: 3
Polar Surface Area: 79.90	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.14	CX Basic pKa: ┄	CX LogP: 4.95	CX LogD: 4.41
Aromatic Rings: 4	Heavy Atoms: 27	QED Weighted: 0.47	Np Likeness Score: 0.14

1. Belluti F, Perozzo R, Lauciello L, Colizzi F, Kostrewa D, Bisi A, Gobbi S, Rampa A, Bolognesi ML, Recanatini M, Brun R, Scapozza L, Cavalli A.. (2013) Design, synthesis, and biological and crystallographic evaluation of novel inhibitors of Plasmodium falciparum enoyl-ACP-reductase (PfFabI)., 56 (19): [PMID:24063369] [10.1021/jm400637m]

Source(1):