1,8-di(1H-imidazol-1-yl)octane Hydrochloride

ID: ALA1923933

Chembl Id: CHEMBL1923933

PubChem CID: 57393203

Max Phase: Preclinical

Molecular Formula: C14H23ClN4

Molecular Weight: 246.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.c1cn(CCCCCCCCn2ccnc2)cn1

Standard InChI:  InChI=1S/C14H22N4.ClH/c1(3-5-9-17-11-7-15-13-17)2-4-6-10-18-12-8-16-14-18;/h7-8,11-14H,1-6,9-10H2;1H

Standard InChI Key:  UAWABIKBJCIGHT-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: 246.36

Molecular Weight (Monoisotopic): 246.1844

AlogP: 3.12

#Rotatable Bonds: 9

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: 2.34

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: -0.87

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