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

ID: ALA5282032

Chembl Id: CHEMBL5282032

Max Phase: Preclinical

Molecular Formula: C22H14ClN3O4

Molecular Weight: 419.82

Names and Identifiers

Canonical SMILES:  N#CCC1=NN=C(c2cc3ccccc3oc2=O)C(CC(=O)c2ccc(Cl)cc2)O1

Standard InChI:  InChI=1S/C22H14ClN3O4/c23-15-7-5-13(6-8-15)17(27)12-19-21(26-25-20(29-19)9-10-24)16-11-14-3-1-2-4-18(14)30-22(16)28/h1-8,11,19H,9,12H2

Standard InChI Key:  URNBRFLKHMIHCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282032

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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: 419.82

Molecular Weight (Monoisotopic): 419.0673

AlogP: 4.13

#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: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.52

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