ID: ALA2287156

Max Phase: Preclinical

Molecular Formula: C17H17BrN2O3

Molecular Weight: 377.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(Br)cc1

Standard InChI:  InChI=1S/C17H17BrN2O3/c1-19-17(21)16(20-22-2)15-6-4-3-5-12(15)11-23-14-9-7-13(18)8-10-14/h3-10H,11H2,1-2H3,(H,19,21)/b20-16+

Standard InChI Key:  AJOAJGCPGPQIRZ-CAPFRKAQSA-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: 377.24

Molecular Weight (Monoisotopic): 376.0423

AlogP: 3.12

#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: 0.42

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -0.72

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