2-(6-(2-oxo-2-phenylethyl)-5-(2-oxo-2H-chromen-3-yl)-6H-1,3,4-oxadiazin-2-yl)acetonitrile

ID: ALA5266748

Chembl Id: CHEMBL5266748

Max Phase: Preclinical

Molecular Formula: C22H15N3O4

Molecular Weight: 385.38

Names and Identifiers

Canonical SMILES:  N#CCC1=NN=C(c2cc3ccccc3oc2=O)C(CC(=O)c2ccccc2)O1

Standard InChI:  InChI=1S/C22H15N3O4/c23-11-10-20-24-25-21(16-12-15-8-4-5-9-18(15)29-22(16)27)19(28-20)13-17(26)14-6-2-1-3-7-14/h1-9,12,19H,10,13H2

Standard InChI Key:  XIVAEDUEHRJSHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266748

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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: 385.38

Molecular Weight (Monoisotopic): 385.1063

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 105.02

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.85

CX Basic pKa:

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.30

References

1. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V..  (2020)  Natural and synthetic coumarins as antileishmanial agents: A review.,  203  [PMID:32668302] [10.1016/j.ejmech.2020.112514]

Source

Source(1):

• Scientific Literature