1,15-di(1H-imidazol-1-yl)pentadecane Hydrochloride

ID: ALA1923944

Chembl Id: CHEMBL1923944

PubChem CID: 57394929

Max Phase: Preclinical

Molecular Formula: C21H37ClN4

Molecular Weight: 344.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.c1cn(CCCCCCCCCCCCCCCn2ccnc2)cn1

Standard InChI:  InChI=1S/C21H36N4.ClH/c1(2-4-6-8-10-12-16-24-18-14-22-20-24)3-5-7-9-11-13-17-25-19-15-23-21-25;/h14-15,18-21H,1-13,16-17H2;1H

Standard InChI Key:  SNZQQNSGAXROLN-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: 344.55

Molecular Weight (Monoisotopic): 344.2940

AlogP: 5.85

#Rotatable Bonds: 16

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: 5.45

CX LogD: 5.37

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -0.63

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