1-(2-(2,4-dichlorophenyl)-5-phenoxypentyl)-1H-imidazole oxalate

ID: ALA3273499

Chembl Id: CHEMBL3273499

PubChem CID: 90678165

Max Phase: Preclinical

Molecular Formula: C22H22Cl2N2O5

Molecular Weight: 375.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(C(CCCOc2ccccc2)Cn2ccnc2)c(Cl)c1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C20H20Cl2N2O.C2H2O4/c21-17-8-9-19(20(22)13-17)16(14-24-11-10-23-15-24)5-4-12-25-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-3,6-11,13,15-16H,4-5,12,14H2;(H,3,4)(H,5,6)

Standard InChI Key:  COTZNOXAKBBQAK-UHFFFAOYSA-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

Calculated Properties

Molecular Weight: 375.30

Molecular Weight (Monoisotopic): 374.0953

AlogP: 5.83

#Rotatable Bonds: 8

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.52

CX LogP: 5.45

CX LogD: 5.41

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -1.02

References

1. Heeres J, Backx LJ, Cutsem JV..  (1977)  Antimycotic imidazoles. 3. Synthesis and antimycotic properties of 1-[2-(aryloxyalkyl)-2-phenylethyl]-1H-imidazoles.,  20  (11): [PMID:915917] [10.1021/jm00221a033]

Source

Source(1):

• Scientific Literature