ID: ALA2269950

Max Phase: Preclinical

Molecular Formula: C12H8ClN3

Molecular Weight: 229.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cccc2nc(-c3ccccn3)[nH]c12

Standard InChI:  InChI=1S/C12H8ClN3/c13-8-4-3-6-9-11(8)16-12(15-9)10-5-1-2-7-14-10/h1-7H,(H,15,16)

Standard InChI Key:  FAHNBACWQXANDT-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: 229.67

Molecular Weight (Monoisotopic): 229.0407

AlogP: 3.28

#Rotatable Bonds: 1

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa: 2.14

CX LogP: 3.06

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: -1.53

References

1. HISANO T, ICHIKAWA M, TSUMOTO K, TASAKI M.  (1992)  Synthesis of benzoxazoles, benzothiazoles and benzimidazoles and evaluation of their antifungal, insecticidal and herbicidal activities.,  30  (8): [10.1248/cpb.30.2996]

Source

Source(1):

• Scientific Literature