ID: ALA2287407

Max Phase: Preclinical

Molecular Formula: C19H22N2O3

Molecular Weight: 326.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H22N2O3/c1-13-9-14(2)11-16(10-13)24-12-15-7-5-6-8-17(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+

Standard InChI Key:  QYGRYGHXMFNAAM-DYTRJAOYSA-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: 326.40

Molecular Weight (Monoisotopic): 326.1630

AlogP: 2.98

#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: 1.12

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.60

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