ID: ALA2287158

Max Phase: Preclinical

Molecular Formula: C18H17F3N2O3

Molecular Weight: 366.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C18H17F3N2O3/c1-22-17(24)16(23-25-2)15-9-4-3-6-12(15)11-26-14-8-5-7-13(10-14)18(19,20)21/h3-10H,11H2,1-2H3,(H,22,24)/b23-16+

Standard InChI Key:  HEAJCHWCQAIXML-XQNSMLJCSA-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: 366.34

Molecular Weight (Monoisotopic): 366.1191

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.17

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.01

References

1. TAKENAKA H, ICHINARI M, TANIMOTO N, HAYASE Y, NIIKAWA M, ICHIBA T, MASUKO M, HAYASHI Y, TAKEDA R.  (1998)  Fungicidal Activities of 2-(Substituted Phenoxymethyl)phenyl-2-methoxyiminoacaetamide Derivatives,  23  (2): [10.1584/jpestics.23.107]

Source

Source(1):

• Scientific Literature