ID: ALA2272548

Max Phase: Preclinical

Molecular Formula: C18H20ClNO4

Molecular Weight: 349.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C2OCCc3c2noc3COC2CCCCO2)cc1

Standard InChI:  InChI=1S/C18H20ClNO4/c19-13-6-4-12(5-7-13)18-17-14(8-10-22-18)15(24-20-17)11-23-16-3-1-2-9-21-16/h4-7,16,18H,1-3,8-11H2

Standard InChI Key:  YHHJJXKJZHSDPB-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: 349.81

Molecular Weight (Monoisotopic): 349.1081

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 53.72

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: 3.57

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.23

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