ID: ALA2286805

Max Phase: Preclinical

Molecular Formula: C14H13ClN2O2

Molecular Weight: 276.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccccc1NC(=O)c1cccnc1Cl

Standard InChI:  InChI=1S/C14H13ClN2O2/c1-2-19-12-8-4-3-7-11(12)17-14(18)10-6-5-9-16-13(10)15/h3-9H,2H2,1H3,(H,17,18)

Standard InChI Key:  YEXNJEZEIRVNPW-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: 276.72

Molecular Weight (Monoisotopic): 276.0666

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -2.08

References

1. ODA M, SASAKI N, SAKAKI T, NONAKA N, YAMAGISHI K, TOMITA H.  (1992)  Structure-Activity Relationships of 2-Chloropyridine-3-carboxamide Fungicides,  17  (2): [10.1584/jpestics.17.2_91]

Source

Source(1):

• Scientific Literature