ID: ALA4102826

Max Phase: Preclinical

Molecular Formula: C31H40Cl2N6O2

Molecular Weight: 526.69

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H38N6O2.2ClH/c1-21-5-9-23(10-6-21)31(24-11-7-22(2)8-12-24,27-15-13-25(36-27)29(38)34-19-3-17-32)28-16-14-26(37-28)30(39)35-20-4-18-33;;/h5-16,36-37H,3-4,17-20,32-33H2,1-2H3,(H,34,38)(H,35,39);2*1H

Standard InChI Key:  GZTFWJMHJCJYCZ-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: 526.69

Molecular Weight (Monoisotopic): 526.3056

AlogP: 3.50

#Rotatable Bonds: 12

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: 10.07

CX LogP: 2.46

CX LogD: -2.11

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -0.31

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