5-(6-chloro-2-oxo-2H-chromen-4-yl)-1,2,4-triazolidin-3-one

ID: ALA5285748

Chembl Id: CHEMBL5285748

Max Phase: Preclinical

Molecular Formula: C11H8ClN3O3

Molecular Weight: 265.66

Names and Identifiers

Canonical SMILES:  O=C1NNC(c2cc(=O)oc3ccc(Cl)cc23)N1

Standard InChI:  InChI=1S/C11H8ClN3O3/c12-5-1-2-8-6(3-5)7(4-9(16)18-8)10-13-11(17)15-14-10/h1-4,10,14H,(H2,13,15,17)

Standard InChI Key:  WZBXKSLIQGXHPO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285748

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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: 265.66

Molecular Weight (Monoisotopic): 265.0254

AlogP: 1.26

#Rotatable Bonds: 1

Polar Surface Area: 83.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.74

CX Basic pKa:

CX LogP: 0.87

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.18

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