ID: ALA2286827

Max Phase: Preclinical

Molecular Formula: C16H15ClN2O3

Molecular Weight: 318.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OCc2cccc(NC(=O)c3cccnc3Cl)c2O1

Standard InChI:  InChI=1S/C16H15ClN2O3/c1-16(2)21-9-10-5-3-7-12(13(10)22-16)19-15(20)11-6-4-8-18-14(11)17/h3-8H,9H2,1-2H3,(H,19,20)

Standard InChI Key:  JUNUDLYOVQITLP-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: 318.76

Molecular Weight (Monoisotopic): 318.0771

AlogP: 3.63

#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: 2.81

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -0.85

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