ID: ALA2386868

Max Phase: Preclinical

Molecular Formula: C20H31ClN2O

Molecular Weight: 314.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(NC(=O)C2CCCN2C2CCCCC2)c(C)c1.Cl

Standard InChI:  InChI=1S/C20H30N2O.ClH/c1-14-12-15(2)19(16(3)13-14)21-20(23)18-10-7-11-22(18)17-8-5-4-6-9-17;/h12-13,17-18H,4-11H2,1-3H3,(H,21,23);1H

Standard InChI Key:  SCQDEARUIPBQPQ-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: 314.47

Molecular Weight (Monoisotopic): 314.2358

AlogP: 4.35

#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: 13.99

CX Basic pKa: 8.61

CX LogP: 5.06

CX LogD: 3.82

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -0.96

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