1,13-di(1H-imidazol-1-yl)tridecane Hydrochloride

ID: ALA1923941

Chembl Id: CHEMBL1923941

PubChem CID: 57391440

Max Phase: Preclinical

Molecular Formula: C19H33ClN4

Molecular Weight: 316.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.c1cn(CCCCCCCCCCCCCn2ccnc2)cn1

Standard InChI:  InChI=1S/C19H32N4.ClH/c1(2-4-6-8-10-14-22-16-12-20-18-22)3-5-7-9-11-15-23-17-13-21-19-23;/h12-13,16-19H,1-11,14-15H2;1H

Standard InChI Key:  LTHXQZHQOURNII-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: 316.49

Molecular Weight (Monoisotopic): 316.2627

AlogP: 5.07

#Rotatable Bonds: 14

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: 4.56

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -0.68

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