ID: ALA2272789

Max Phase: Preclinical

Molecular Formula: C13H11BrClNO2

Molecular Weight: 328.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C2OCCc3c2noc3CBr)cc1

Standard InChI:  InChI=1S/C13H11BrClNO2/c14-7-11-10-5-6-17-13(12(10)16-18-11)8-1-3-9(15)4-2-8/h1-4,13H,5-7H2

Standard InChI Key:  IPMXHADMPVXWFK-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: 328.59

Molecular Weight (Monoisotopic): 326.9662

AlogP: 3.89

#Rotatable Bonds: 2

Polar Surface Area: 35.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -0.43

References

1. Kim HJ, Jang JY, Chung KH, Lee JH..  (1999)  Synthesis and Fungicidal Activities of 4,5-Dihydro-7H-pyrano[3,4-c]isoxazole Derivatives.,  63  (3): [PMID:27393257] [10.1271/bbb.63.494]

Source

Source(1):

• Scientific Literature