ID: ALA4215681

Max Phase: Preclinical

Molecular Formula: C19H19N3O

Molecular Weight: 305.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1CC(=O)Nc1ccn(Cc2ccccc2)n1

Standard InChI:  InChI=1S/C19H19N3O/c1-15-7-5-6-10-17(15)13-19(23)20-18-11-12-22(21-18)14-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,20,21,23)

Standard InChI Key:  QZMUXWOFSPBIOL-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: 305.38

Molecular Weight (Monoisotopic): 305.1528

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.30

CX Basic pKa: 1.06

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -2.04

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