ID: ALA2386866

Max Phase: Preclinical

Molecular Formula: C19H29ClN2O

Molecular Weight: 300.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)C2CCCN2C2CCCCC2)c(C)c1.Cl

Standard InChI:  InChI=1S/C19H28N2O.ClH/c1-14-10-11-17(15(2)13-14)20-19(22)18-9-6-12-21(18)16-7-4-3-5-8-16;/h10-11,13,16,18H,3-9,12H2,1-2H3,(H,20,22);1H

Standard InChI Key:  FRPAXGBROFXVNQ-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: 300.45

Molecular Weight (Monoisotopic): 300.2202

AlogP: 4.04

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.79

CX Basic pKa: 8.68

CX LogP: 4.55

CX LogD: 3.25

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.36

References

1. Kalinin DV, Pantsurkin VI, Syropyatov BY, Kalinina SA, Rudakova IP, Vakhrin MI, Dolzhenko AV..  (2013)  Synthesis, local anaesthetic and antiarrhythmic activities of N-alkyl derivatives of proline anilides.,  63  [PMID:23474900] [10.1016/j.ejmech.2013.02.003]

Source

Source(1):

• Scientific Literature