1,16-di(1H-imidazol-1-yl)hexadecane Hydrochloride

ID: ALA3217238

Chembl Id: CHEMBL3217238

PubChem CID: 90665222

Max Phase: Preclinical

Molecular Formula: C22H40Cl2N4

Molecular Weight: 358.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.c1cn(CCCCCCCCCCCCCCCCn2ccnc2)cn1

Standard InChI:  InChI=1S/C22H38N4.2ClH/c1(3-5-7-9-11-13-17-25-19-15-23-21-25)2-4-6-8-10-12-14-18-26-20-16-24-22-26;;/h15-16,19-22H,1-14,17-18H2;2*1H

Standard InChI Key:  PSHQZPXDVQGOMS-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: 358.57

Molecular Weight (Monoisotopic): 358.3096

AlogP: 6.24

#Rotatable Bonds: 17

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.84

CX LogP: 5.90

CX LogD: 5.82

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.31

Np Likeness Score: -0.60

References

1. Gao Y, Vlahakis JZ, Szarek WA, Brockhausen I..  (2013)  Selective inhibition of glycosyltransferases by bivalent imidazolium salts.,  21  (5): [PMID:23375091] [10.1016/j.bmc.2012.12.034]

2. Crandall IE, Zhao B, Vlahakis JZ, Szarek WA..  (2013)  The interaction of imidazole-, imidazolium-, and tetrazolium-containing compounds with DNA.,  23  (5): [PMID:23375791] [10.1016/j.bmcl.2012.11.106]

Source

Source(1):

• Scientific Literature