4-(1H-benzo[d]imidazol-2-yl)-6-chloro-2H-chromen-2-one

ID: ALA5266808

Chembl Id: CHEMBL5266808

Max Phase: Preclinical

Molecular Formula: C16H9ClN2O2

Molecular Weight: 296.71

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2nc3ccccc3[nH]2)c2cc(Cl)ccc2o1

Standard InChI:  InChI=1S/C16H9ClN2O2/c17-9-5-6-14-10(7-9)11(8-15(20)21-14)16-18-12-3-1-2-4-13(12)19-16/h1-8H,(H,18,19)

Standard InChI Key:  BZGOZFVUKCRZCP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266808

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.71

Molecular Weight (Monoisotopic): 296.0353

AlogP: 3.99

#Rotatable Bonds: 1

Polar Surface Area: 58.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.45

CX Basic pKa: 2.83

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -0.82

References

1. Qin HL, Zhang ZW, Ravindar L, Rakesh KP..  (2020)  Antibacterial activities with the structure-activity relationship of coumarin derivatives.,  207  [PMID:32971428] [10.1016/j.ejmech.2020.112832]

Source

Source(1):

• Scientific Literature