5-((2-(((1-(4-chlorophenyl)ethylidene)hydrazono)methyl)phenyl)(methoxy)methyl)-3-methylisoxazole

ID: ALA2289647

Chembl Id: CHEMBL2289647

PubChem CID: 76313086

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O2

Molecular Weight: 381.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C21H20ClN3O2/c1-14-12-20(27-25-14)21(26-3)19-7-5-4-6-17(19)13-23-24-15(2)16-8-10-18(22)11-9-16/h4-13,21H,1-3H3/b23-13+,24-15+

Standard InChI Key:  GNTXFKSDHCJHQE-CLKIXKSOSA-N

Alternative Forms

1. Parent:

   

   ALA2289647

   (E)-1-(4-chlorophenyl)-N-[(E)-[2-[methoxy-(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]methylideneamino]ethanimine

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

Calculated Properties

Molecular Weight: 381.86

Molecular Weight (Monoisotopic): 381.1244

AlogP: 5.22

#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: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.23

References

1. 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