1,6-di(1H-imidazol-1-yl)hexane Hydrochloride

ID: ALA1923931

Chembl Id: CHEMBL1923931

PubChem CID: 57398447

Max Phase: Preclinical

Molecular Formula: C12H19ClN4

Molecular Weight: 218.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.c1cn(CCCCCCn2ccnc2)cn1

Standard InChI:  InChI=1S/C12H18N4.ClH/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16;/h5-6,9-12H,1-4,7-8H2;1H

Standard InChI Key:  CULMWPXNZGKTQJ-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: 218.30

Molecular Weight (Monoisotopic): 218.1531

AlogP: 2.34

#Rotatable Bonds: 7

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.84

CX LogP: 1.45

CX LogD: 1.37

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: -0.98

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]

Source

Source(1):

• Scientific Literature