5-(7-methyl-2-oxo-2H-chromen-4-yl)-1,2,4-triazolidin-3-one

ID: ALA5280386

Chembl Id: CHEMBL5280386

Max Phase: Preclinical

Molecular Formula: C12H11N3O3

Molecular Weight: 245.24

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(C3NNC(=O)N3)cc(=O)oc2c1

Standard InChI:  InChI=1S/C12H11N3O3/c1-6-2-3-7-8(11-13-12(17)15-14-11)5-10(16)18-9(7)4-6/h2-5,11,14H,1H3,(H2,13,15,17)

Standard InChI Key:  AJEZMLHGIGAYHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280386

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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: 245.24

Molecular Weight (Monoisotopic): 245.0800

AlogP: 0.92

#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: 10.32

CX Basic pKa:

CX LogP: 0.78

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: 0.10

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