1,10-di(1H-imidazol-1-yl)decane Hydrochloride

ID: ALA1923935

Chembl Id: CHEMBL1923935

PubChem CID: 57396678

Max Phase: Preclinical

Molecular Formula: C16H27ClN4

Molecular Weight: 274.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.c1cn(CCCCCCCCCCn2ccnc2)cn1

Standard InChI:  InChI=1S/C16H26N4.ClH/c1(3-5-7-11-19-13-9-17-15-19)2-4-6-8-12-20-14-10-18-16-20;/h9-10,13-16H,1-8,11-12H2;1H

Standard InChI Key:  VHQUIVUGHLYJLB-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: 274.41

Molecular Weight (Monoisotopic): 274.2157

AlogP: 3.90

#Rotatable Bonds: 11

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: 3.23

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.79

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