ID: ALA2286824

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O3

Molecular Weight: 304.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Oc2cccc(NC(=O)c3cccnc3Cl)c2O1

Standard InChI:  InChI=1S/C15H13ClN2O3/c1-15(2)20-11-7-3-6-10(12(11)21-15)18-14(19)9-5-4-8-17-13(9)16/h3-8H,1-2H3,(H,18,19)

Standard InChI Key:  GGLXTZQJGFGMRB-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: 304.73

Molecular Weight (Monoisotopic): 304.0615

AlogP: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.15

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