ID: ALA2289645

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O3S

Molecular Weight: 416.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(c1cc(C)no1)c1ccccc1CO/N=C(\SC)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C21H21ClN2O3S/c1-14-12-19(27-23-14)20(25-2)18-7-5-4-6-16(18)13-26-24-21(28-3)15-8-10-17(22)11-9-15/h4-12,20H,13H2,1-3H3/b24-21-

Standard InChI Key:  QEUVWQBPAFICHM-FLFQWRMESA-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: 416.93

Molecular Weight (Monoisotopic): 416.0961

AlogP: 5.61

#Rotatable Bonds: 7

Polar Surface Area: 56.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.94

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: -1.04

References

1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles,  25  (3): [10.1584/jpestics.25.240]

Source

Source(1):

• Scientific Literature