ID: ALA2286159

Max Phase: Preclinical

Molecular Formula: C18H17ClN4O2

Molecular Weight: 356.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/N=C(\c1ccccc1COc1ccc(Cl)cn1)c1nccn1C

Standard InChI:  InChI=1S/C18H17ClN4O2/c1-23-10-9-20-18(23)17(22-24-2)15-6-4-3-5-13(15)12-25-16-8-7-14(19)11-21-16/h3-11H,12H2,1-2H3/b22-17+

Standard InChI Key:  HPECENOLSJCDHI-OQKWZONESA-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: 356.81

Molecular Weight (Monoisotopic): 356.1040

AlogP: 3.45

#Rotatable Bonds: 6

Polar Surface Area: 61.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.63

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.74

References

1. KAI H, NAKAI T, TOMIDA M, KUMANO K, ICHIBA T.  (2001)  Synthesis and Fungicidal Activities of 2-(-Methoxyiminobenzyl)-1-methylimidazole Derivatives,  26  (2): [10.1584/jpestics.26.169]

Source

Source(1):

• Scientific Literature