ID: ALA2287400

Max Phase: Preclinical

Molecular Formula: C17H16Cl2N2O3

Molecular Weight: 367.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C(=N/OC)c1ccccc1COc1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C17H16Cl2N2O3/c1-20-17(22)16(21-23-2)13-6-4-3-5-11(13)10-24-15-9-12(18)7-8-14(15)19/h3-9H,10H2,1-2H3,(H,20,22)/b21-16+

Standard InChI Key:  JHSIGAZLNDQWFO-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: 367.23

Molecular Weight (Monoisotopic): 366.0538

AlogP: 3.67

#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: 13.93

CX Basic pKa: 0.05

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.05

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