1-(bis(4-chlorophenyl)methyl)-3-(2-(2-chloro-4-(chloromethyl)phenyl)-2-(2,4-dichlorobenzyloxy)ethyl)-1H-imidazol-3-ium

ID: ALA4458563

PubChem CID: 57519828

Max Phase: Preclinical

Molecular Formula: C32H25Cl6N2O+

Molecular Weight: 666.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  ClCc1ccc(C(C[n+]2ccn(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)OCc2ccc(Cl)cc2Cl)c(Cl)c1

Standard InChI:  InChI=1S/C32H25Cl6N2O/c33-17-21-1-12-28(30(38)15-21)31(41-19-24-6-11-27(36)16-29(24)37)18-39-13-14-40(20-39)32(22-2-7-25(34)8-3-22)23-4-9-26(35)10-5-23/h1-16,20,31-32H,17-19H2/q+1

Standard InChI Key:  QFAZWBSIQZNXKF-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  1   4   1
M  END

Alternative Forms

1. Parent:

   

   ALA4458563

   1-[Bis(4-chlorophenyl)methyl]-3-[2-[2-chloro-4-(chloromethyl)phenyl]-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium

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: 666.28

Molecular Weight (Monoisotopic): 663.0093

AlogP: 10.38

#Rotatable Bonds: 10

Polar Surface Area: 18.04

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -0.49

References

1.  (2012)  Inhibitors of eya2, 

Source

Source(1):

• Patent Bioactivity Data