ID: ALA2272547

Max Phase: Preclinical

Molecular Formula: C16H15ClN2O3

Molecular Weight: 318.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCON=Cc1onc2c1CCOC2c1ccccc1Cl

Standard InChI:  InChI=1S/C16H15ClN2O3/c1-2-8-21-18-10-14-12-7-9-20-16(15(12)19-22-14)11-5-3-4-6-13(11)17/h2-6,10,16H,1,7-9H2

Standard InChI Key:  YLPCIMUHPZSAOC-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: 3.53

#Rotatable Bonds: 5

Polar Surface Area: 56.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.37

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