ID: ALA2286819

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O2

Molecular Weight: 274.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc2c1OCC2)c1cccnc1Cl

Standard InChI:  InChI=1S/C14H11ClN2O2/c15-13-10(4-2-7-16-13)14(18)17-11-5-1-3-9-6-8-19-12(9)11/h1-5,7H,6,8H2,(H,17,18)

Standard InChI Key:  IIVULFWMWXTCGA-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: 274.71

Molecular Weight (Monoisotopic): 274.0509

AlogP: 2.92

#Rotatable Bonds: 2

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: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -1.42

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