1-(6-(2-chloro-4-methoxyphenoxy)hexyl)-1H-imidazole hydrochloride

ID: ALA4563870

Cas Number: 148749-35-3

PubChem CID: 189895

Max Phase: Preclinical

Molecular Formula: C16H22Cl2N2O2

Molecular Weight: 308.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OCCCCCCn2ccnc2)c(Cl)c1.Cl

Standard InChI:  InChI=1S/C16H21ClN2O2.ClH/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19;/h6-8,10,12-13H,2-5,9,11H2,1H3;1H

Standard InChI Key:  JBJHZUMHWKVPJK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    8.7827   -3.4958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -5.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -5.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -5.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563   -5.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -5.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -4.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430   -6.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0677   -5.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -5.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -5.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365   -5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -5.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5523   -5.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190   -4.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096   -3.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4046   -4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  3 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.81

Molecular Weight (Monoisotopic): 308.1292

AlogP: 4.18

#Rotatable Bonds: 9

Polar Surface Area: 36.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.54

CX LogP: 3.64

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -1.37

References

1. Egorova A, Ekins S, Schmidtke M, Makarov V..  (2019)  Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses.,  178  [PMID:31226653] [10.1016/j.ejmech.2019.06.008]

Source

Source(1):

• Scientific Literature