ID: ALA2286816

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O2

Molecular Weight: 288.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1OCc2cccc(NC(=O)c3cccnc3Cl)c21

Standard InChI:  InChI=1S/C15H13ClN2O2/c1-9-13-10(8-20-9)4-2-6-12(13)18-15(19)11-5-3-7-17-14(11)16/h2-7,9H,8H2,1H3,(H,18,19)

Standard InChI Key:  PVKHUDFVZPKASV-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: 288.73

Molecular Weight (Monoisotopic): 288.0666

AlogP: 3.58

#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: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.19

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