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

ID: ALA3273500

Chembl Id: CHEMBL3273500

PubChem CID: 12393498

Max Phase: Preclinical

Molecular Formula: C22H21Cl2FN2O5

Molecular Weight: 393.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(OCCCC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C20H19Cl2FN2O.C2H2O4/c21-16-3-8-19(20(22)12-16)15(13-25-10-9-24-14-25)2-1-11-26-18-6-4-17(23)5-7-18;3-1(4)2(5)6/h3-10,12,14-15H,1-2,11,13H2;(H,3,4)(H,5,6)

Standard InChI Key:  DZOAHDPNBJQKLC-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: 393.29

Molecular Weight (Monoisotopic): 392.0858

AlogP: 5.97

#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: 5.59

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -1.25

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