ID: ALA2287408

Max Phase: Preclinical

Molecular Formula: C18H19ClN2O3

Molecular Weight: 346.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(Cl)cc1C

Standard InChI:  InChI=1S/C18H19ClN2O3/c1-12-10-14(19)8-9-16(12)24-11-13-6-4-5-7-15(13)17(21-23-3)18(22)20-2/h4-10H,11H2,1-3H3,(H,20,22)/b21-17+

Standard InChI Key:  OECADYJORQOZBX-HEHNFIMWSA-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: 346.81

Molecular Weight (Monoisotopic): 346.1084

AlogP: 3.32

#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: 0.56

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -0.94

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