ID: ALA2288811

Max Phase: Preclinical

Molecular Formula: C22H24N2O3

Molecular Weight: 364.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc(/C(=N/OC)c2ccccc2COc2cc(C)ccc2C)on1

Standard InChI:  InChI=1S/C22H24N2O3/c1-5-18-13-21(27-23-18)22(24-25-4)19-9-7-6-8-17(19)14-26-20-12-15(2)10-11-16(20)3/h6-13H,5,14H2,1-4H3/b24-22+

Standard InChI Key:  NPPSIBHNGOSOQX-ZNTNEXAZSA-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: 364.45

Molecular Weight (Monoisotopic): 364.1787

AlogP: 4.83

#Rotatable Bonds: 7

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: 0.39

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.28

References

1. KAI H, ICHIBA T, MIKI N, TAKASE A, MASUKO M.  (1999)  Synthesis and Fungicidal Activities of [2-(2, 5-Dimethylphenoxymethyl)--methoxyiminobenzyl]-isoxazole Derivatives,  24  (2): [10.1584/jpestics.24.130]

Source

Source(1):

• Scientific Literature