ID: ALA2272359

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O

Molecular Weight: 308.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccc1-c1ccccc1)c1cccnc1Cl

Standard InChI:  InChI=1S/C18H13ClN2O/c19-17-15(10-6-12-20-17)18(22)21-16-11-5-4-9-14(16)13-7-2-1-3-8-13/h1-12H,(H,21,22)

Standard InChI Key:  LLPUJNYVYYGTEP-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: 308.77

Molecular Weight (Monoisotopic): 308.0716

AlogP: 4.65

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -1.52

References

1. Yoshikawa Y, Katsuta H, Kishi J, Yanase Y.  (2011)  Structure-activity relationship of carboxin-related carboxamides as fungicide,  36  (3): [10.1584/jpestics.G10-70]

2. 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