ID: ALA2272544

Max Phase: Preclinical

Molecular Formula: C13H11ClN2O3

Molecular Weight: 278.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  ON=Cc1onc2c1CCOC2c1ccccc1Cl

Standard InChI:  InChI=1S/C13H11ClN2O3/c14-10-4-2-1-3-8(10)13-12-9(5-6-18-13)11(7-15-17)19-16-12/h1-4,7,13,17H,5-6H2

Standard InChI Key:  SFMYRLCLNDVNJG-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: 278.69

Molecular Weight (Monoisotopic): 278.0458

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 67.85

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.35

CX Basic pKa:

CX LogP: 2.52

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -0.61

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