1,12-di(1H-imidazol-1-yl)dodecane Hydrochloride

ID: ALA1923939

Chembl Id: CHEMBL1923939

PubChem CID: 57391439

Max Phase: Preclinical

Molecular Formula: C18H31ClN4

Molecular Weight: 302.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.c1cn(CCCCCCCCCCCCn2ccnc2)cn1

Standard InChI:  InChI=1S/C18H30N4.ClH/c1(3-5-7-9-13-21-15-11-19-17-21)2-4-6-8-10-14-22-16-12-20-18-22;/h11-12,15-18H,1-10,13-14H2;1H

Standard InChI Key:  QYURUVXQLMPUGW-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: 302.47

Molecular Weight (Monoisotopic): 302.2470

AlogP: 4.68

#Rotatable Bonds: 13

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: 4.12

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -0.71

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