1-(4-(2,4-dichlorophenoxy)-2-(2,4-dichlorophenyl)butyl)-1H-imidazole dioxalate

ID: ALA3273498

Chembl Id: CHEMBL3273498

PubChem CID: 90678164

Max Phase: Preclinical

Molecular Formula: C21H18Cl4N2O5

Molecular Weight: 430.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(OCCC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C19H16Cl4N2O.C2H2O4/c20-14-1-3-16(17(22)9-14)13(11-25-7-6-24-12-25)5-8-26-19-4-2-15(21)10-18(19)23;3-1(4)2(5)6/h1-4,6-7,9-10,12-13H,5,8,11H2;(H,3,4)(H,5,6)

Standard InChI Key:  KGEIIMHLCXQKBR-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: 430.16

Molecular Weight (Monoisotopic): 428.0017

AlogP: 6.75

#Rotatable Bonds: 7

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: 6.21

CX LogD: 6.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -0.96

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