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

ID: ALA3273502

Chembl Id: CHEMBL3273502

PubChem CID: 12393500

Max Phase: Preclinical

Molecular Formula: C22H21BrCl2N2O5

Molecular Weight: 454.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(C(CCCOc2ccc(Br)cc2)Cn2ccnc2)c(Cl)c1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C20H19BrCl2N2O.C2H2O4/c21-16-3-6-18(7-4-16)26-11-1-2-15(13-25-10-9-24-14-25)19-8-5-17(22)12-20(19)23;3-1(4)2(5)6/h3-10,12,14-15H,1-2,11,13H2;(H,3,4)(H,5,6)

Standard InChI Key:  QIUBGCLGGBAJRR-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: 454.19

Molecular Weight (Monoisotopic): 452.0058

AlogP: 6.60

#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: 6.22

CX LogD: 6.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: -1.06

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