2,2'-((5,5'-(Di-p-tolylmethylene)bis(1H-pyrrole-5,2-diyl-2-carbonyl))bis(azanediyl))bis(ethan-1-aminium) Chloride

ID: ALA4079366

Chembl Id: CHEMBL4079366

PubChem CID: 137651545

Max Phase: Preclinical

Molecular Formula: C29H36Cl2N6O2

Molecular Weight: 498.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(c2ccc(C)cc2)(c2ccc(C(=O)NCCN)[nH]2)c2ccc(C(=O)NCCN)[nH]2)cc1.Cl.Cl

Standard InChI:  InChI=1S/C29H34N6O2.2ClH/c1-19-3-7-21(8-4-19)29(22-9-5-20(2)6-10-22,25-13-11-23(34-25)27(36)32-17-15-30)26-14-12-24(35-26)28(37)33-18-16-31;;/h3-14,34-35H,15-18,30-31H2,1-2H3,(H,32,36)(H,33,37);2*1H

Standard InChI Key:  NRGDTPPMVPIWFN-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: 498.63

Molecular Weight (Monoisotopic): 498.2743

AlogP: 2.72

#Rotatable Bonds: 10

Polar Surface Area: 141.82

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.46

CX LogP: 2.34

CX LogD: -1.15

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.36

References

1. Al-Sabi A, Daly D, Hoefer P, Kinsella GK, Metais C, Pickering M, Herron C, Kaza SK, Nolan K, Dolly JO..  (2017)  A Rational Design of a Selective Inhibitor for Kv1.1 Channels Prevalent in Demyelinated Nerves That Improves Their Impaired Axonal Conduction.,  60  (6): [PMID:28225274] [10.1021/acs.jmedchem.6b01262]

Source

Source(1):

• Scientific Literature