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

ID: ALA5284197

Chembl Id: CHEMBL5284197

Max Phase: Preclinical

Molecular Formula: C13H13N3O3

Molecular Weight: 259.27

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2c(C3NNC(=O)N3)cc(=O)oc2c1

Standard InChI:  InChI=1S/C13H13N3O3/c1-6-3-7(2)11-8(12-14-13(18)16-15-12)5-10(17)19-9(11)4-6/h3-5,12,15H,1-2H3,(H2,14,16,18)

Standard InChI Key:  VWHFDRFVDYRYFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284197

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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: 259.27

Molecular Weight (Monoisotopic): 259.0957

AlogP: 1.23

#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: 10.44

CX Basic pKa:

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

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