ID: ALA4217227

Max Phase: Preclinical

Molecular Formula: C20H22N4O

Molecular Weight: 334.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C20H22N4O/c1-23(2)18-10-8-16(9-11-18)14-20(25)21-19-12-13-24(22-19)15-17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3,(H,21,22,25)

Standard InChI Key:  ADXXCXPQVKVQSA-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: 334.42

Molecular Weight (Monoisotopic): 334.1794

AlogP: 3.18

#Rotatable Bonds: 6

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.30

CX Basic pKa: 4.89

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -2.02

References

1. Bezençon O, Heidmann B, Siegrist R, Stamm S, Richard S, Pozzi D, Corminboeuf O, Roch C, Kessler M, Ertel EA, Reymond I, Pfeifer T, de Kanter R, Toeroek-Schafroth M, Moccia LG, Mawet J, Moon R, Rey M, Capeleto B, Fournier E..  (2017)  Discovery of a Potent, Selective T-type Calcium Channel Blocker as a Drug Candidate for the Treatment of Generalized Epilepsies.,  60  (23): [PMID:29116786] [10.1021/acs.jmedchem.7b01236]

Source

Source(1):

• Scientific Literature