ID: ALA2286807

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O2

Molecular Weight: 318.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1c(NC(=O)c2cccnc2Cl)cccc1C(C)C

Standard InChI:  InChI=1S/C17H19ClN2O2/c1-4-22-15-12(11(2)3)7-5-9-14(15)20-17(21)13-8-6-10-19-16(13)18/h5-11H,4H2,1-3H3,(H,20,21)

Standard InChI Key:  VJPDSRYNWOMJSG-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: 318.80

Molecular Weight (Monoisotopic): 318.1135

AlogP: 4.51

#Rotatable Bonds: 5

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: 4.12

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.53

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