3-Benzylcarbamoyl-2-oxo-chroman-7-carboxylic acid anion

ID: ALA1161695

Chembl Id: CHEMBL1161695

PubChem CID: 10426453

Max Phase: Preclinical

Molecular Formula: C18H15NO5

Molecular Weight: 325.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2c(c1)OC(=O)C(C(=O)NCc1ccccc1)C2

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

Standard InChI Key:  QGIDDXJDDCRFQD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1161695

   3-(Benzylcarbamoyl)-2-oxo-3,4-dihydrochromene-7-carboxylic acid

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

Calculated Properties

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: 3.81

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: -0.84

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.22

References

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

Source(1):

• Scientific Literature