ID: ALA2230294

Max Phase: Preclinical

Molecular Formula: C18H12BrClN2O3

Molecular Weight: 419.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NNC(=O)c1ccc(-c2ccccc2Cl)o1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C18H12BrClN2O3/c19-12-7-5-11(6-8-12)17(23)21-22-18(24)16-10-9-15(25-16)13-3-1-2-4-14(13)20/h1-10H,(H,21,23)(H,22,24)

Standard InChI Key:  CNDNDCQOWNGTQQ-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: 419.66

Molecular Weight (Monoisotopic): 417.9720

AlogP: 4.44

#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: 6.89

CX Basic pKa:

CX LogP: 4.09

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.62

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