ID: ALA2287397

Max Phase: Preclinical

Molecular Formula: C17H16F2N2O3

Molecular Weight: 334.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C(=N/OC)c1ccccc1COc1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C17H16F2N2O3/c1-20-17(22)16(21-23-2)15-6-4-3-5-11(15)10-24-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H,20,22)/b21-16+

Standard InChI Key:  HCFHEKNPGKGLAO-LTGZKZEYSA-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: 334.32

Molecular Weight (Monoisotopic): 334.1129

AlogP: 2.64

#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: 13.92

CX Basic pKa: 0.04

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -0.88

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