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

ID: ALA5280717

Chembl Id: CHEMBL5280717

Max Phase: Preclinical

Molecular Formula: C12H11N3O4

Molecular Weight: 261.24

Names and Identifiers

Canonical SMILES:  COc1ccc2oc(=O)cc(C3NNC(=O)N3)c2c1

Standard InChI:  InChI=1S/C12H11N3O4/c1-18-6-2-3-9-7(4-6)8(5-10(16)19-9)11-13-12(17)15-14-11/h2-5,11,14H,1H3,(H2,13,15,17)

Standard InChI Key:  VTTPXXFXVABCNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280717

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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: 261.24

Molecular Weight (Monoisotopic): 261.0750

AlogP: 0.62

#Rotatable Bonds: 2

Polar Surface Area: 92.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.04

CX Basic pKa:

CX LogP: 0.10

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: 0.15

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