ID: ALA2230295

Max Phase: Preclinical

Molecular Formula: C19H15ClN2O3

Molecular Weight: 354.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)NNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1

Standard InChI:  InChI=1S/C19H15ClN2O3/c1-12-2-4-14(5-3-12)18(23)21-22-19(24)17-11-10-16(25-17)13-6-8-15(20)9-7-13/h2-11H,1H3,(H,21,23)(H,22,24)

Standard InChI Key:  WRCOHAXFRCVGKK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 354.79

Molecular Weight (Monoisotopic): 354.0771

AlogP: 3.98

#Rotatable Bonds: 3

Polar Surface Area: 71.34

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.95

CX Basic pKa:

CX LogP: 3.83

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.50

References

1. Cui ZN, Shi YX, Zhang L, Ling Y, Li BJ, Nishida Y, Yang XL..  (2012)  Synthesis and fungicidal activity of novel 2,5-disubstituted-1,3,4-oxadiazole derivatives.,  60  (47): [PMID:23134289] [10.1021/jf303807a]

Source

Source(1):

• Scientific Literature