ID: ALA4076279

Max Phase: Preclinical

Molecular Formula: C33H44Cl2N6O2

Molecular Weight: 554.74

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C33H42N6O2.2ClH/c1-23-7-11-25(12-8-23)33(26-13-9-24(2)10-14-26,29-17-15-27(38-29)31(40)36-21-5-3-19-34)30-18-16-28(39-30)32(41)37-22-6-4-20-35;;/h7-18,38-39H,3-6,19-22,34-35H2,1-2H3,(H,36,40)(H,37,41);2*1H

Standard InChI Key:  NJQRYZSSVIQIRB-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: 554.74

Molecular Weight (Monoisotopic): 554.3369

AlogP: 4.28

#Rotatable Bonds: 14

Polar Surface Area: 141.82

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.20

CX LogP: 3.50

CX LogD: -1.29

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -0.29

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