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3-Benzylcarbamoyl-2-oxo-chroman-8-carboxylic acid anion

ID: ALA1161696

Chembl Id: CHEMBL1161696

PubChem CID: 10019196

Max Phase: Preclinical

Molecular Formula: C18H15NO5

Molecular Weight: 325.32

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)c1cccc2c1OC(=O)C(C(=O)NCc1ccccc1)C2

Standard InChI: InChI=1S/C18H15NO5/c20-16(19-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(17(21)22)15(12)24-18(14)23/h1-8,14H,9-10H2,(H,19,20)(H,21,22)

Standard InChI Key: WZIBXROKSZGUOX-UHFFFAOYSA-N

Parent:

ALA1161696
3-(Benzylcarbamoyl)-2-oxo-3,4-dihydrochromene-8-carboxylic acid

ampC Beta-lactamase (730 Activities)

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

bla Beta-lactamase OXA-1 (59 Activities)

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

Penicillin-binding protein 4 (61 Activities)

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

bla Beta-lactamase TEM (457 Activities)

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

blaZ Beta-lactamase (285 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: 325.32	Molecular Weight (Monoisotopic): 325.0950	AlogP: 1.78	#Rotatable Bonds: 4
Polar Surface Area: 92.70	Molecular Species: ACID	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.38	CX Basic pKa: ┄	CX LogP: 2.42	CX LogD: -0.99
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.51	Np Likeness Score: -0.17

1. Adediran SA, Cabaret D, Lohier JF, Wakselman M, Pratt RF.. (2004) Benzopyranones with retro-amide side chains as (inhibitory) beta-lactamase substrates., 14 (20): [PMID:15380211] [10.1016/j.bmcl.2004.07.067]

Source(1):