ID: ALA2286817

Max Phase: Preclinical

Molecular Formula: C17H17ClN2O2

Molecular Weight: 316.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1OC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c21

Standard InChI:  InChI=1S/C17H17ClN2O2/c1-10-14-12(17(2,3)22-10)7-4-8-13(14)20-16(21)11-6-5-9-19-15(11)18/h4-10H,1-3H3,(H,20,21)

Standard InChI Key:  FWTDUWVWBRWYEJ-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: 316.79

Molecular Weight (Monoisotopic): 316.0979

AlogP: 4.31

#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: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -0.81

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