ID: ALA2269446

Max Phase: Preclinical

Molecular Formula: C21H22N2O3

Molecular Weight: 350.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CON=C(c1ccon1)c1ccccc1COc1cc(C)cc(C)c1C

Standard InChI:  InChI=1S/C21H22N2O3/c1-14-11-15(2)16(3)20(12-14)25-13-17-7-5-6-8-18(17)21(23-24-4)19-9-10-26-22-19/h5-12H,13H2,1-4H3

Standard InChI Key:  NTTJNFZXIQREIL-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: 350.42

Molecular Weight (Monoisotopic): 350.1630

AlogP: 4.58

#Rotatable Bonds: 6

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: 0.61

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.11

References

1. KAI H, ICHIBA T, TOMIDA M, MASUKO M.  (1999)  Synthesis and Fungicidal Activities of 3-(-Alkoxyiminobenzyl)isoxazole Derivatives,  24  (2): [10.1584/jpestics.24.149]

Source

Source(1):

• Scientific Literature