ID: ALA3216130

Max Phase: Preclinical

Molecular Formula: C17H30Cl2N4

Molecular Weight: 288.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.c1cn(CCCCCCCCCCCn2ccnc2)cn1

Standard InChI:  InChI=1S/C17H28N4.2ClH/c1(2-4-6-8-12-20-14-10-18-16-20)3-5-7-9-13-21-15-11-19-17-21;;/h10-11,14-17H,1-9,12-13H2;2*1H

Standard InChI Key:  SGZVGFUVWIGFLU-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

Properties

Molecular Weight: 288.44

Molecular Weight (Monoisotopic): 288.2314

AlogP: 4.29

#Rotatable Bonds: 12

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.84

CX LogP: 3.67

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: -0.75

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]

2. Crandall IE, Zhao B, Vlahakis JZ, Szarek WA..  (2013)  The interaction of imidazole-, imidazolium-, and tetrazolium-containing compounds with DNA.,  23  (5): [PMID:23375791] [10.1016/j.bmcl.2012.11.106]

Source

Source(1):

• Scientific Literature