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

ID: ALA3273503

Chembl Id: CHEMBL3273503

PubChem CID: 12393501

Max Phase: Preclinical

Molecular Formula: C23H24Cl2N2O6

Molecular Weight: 405.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OCCCC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C21H22Cl2N2O2.C2H2O4/c1-26-18-5-7-19(8-6-18)27-12-2-3-16(14-25-11-10-24-15-25)20-9-4-17(22)13-21(20)23;3-1(4)2(5)6/h4-11,13,15-16H,2-3,12,14H2,1H3;(H,3,4)(H,5,6)

Standard InChI Key:  VVHYYYOSUXJBQH-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: 405.32

Molecular Weight (Monoisotopic): 404.1058

AlogP: 5.84

#Rotatable Bonds: 9

Polar Surface Area: 36.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.52

CX LogP: 5.29

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -0.89

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