ID: ALA2286149

Max Phase: Preclinical

Molecular Formula: C21H19Cl2N3O2

Molecular Weight: 416.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C21H19Cl2N3O2/c1-13-10-20(28-26-13)21(27-3)17-7-5-4-6-16(17)12-24-25-14(2)15-8-9-18(22)19(23)11-15/h4-12,21H,1-3H3/b24-12+,25-14+

Standard InChI Key:  DTPAKZKQFFMMND-OEIKEGJISA-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: 416.31

Molecular Weight (Monoisotopic): 415.0854

AlogP: 5.87

#Rotatable Bonds: 6

Polar Surface Area: 59.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.39

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -1.33

References

1. KAI H, ICHIBA T, TOMIDA M, NAKAI H, MORITA K.  (2000)  Effects of Enantiomerism on Fungicidal and Insecticidal Activities of (-Methoxybenzyl)isoxazoles,  25  (3): [10.1584/jpestics.25.267]

2. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles,  25  (3): [10.1584/jpestics.25.240]

Source

Source(1):

• Scientific Literature