ID: ALA2386862

Max Phase: Preclinical

Molecular Formula: C17H27ClN2O

Molecular Weight: 274.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCN1CCCC1C(=O)Nc1ccccc1C.Cl

Standard InChI:  InChI=1S/C17H26N2O.ClH/c1-3-4-7-12-19-13-8-11-16(19)17(20)18-15-10-6-5-9-14(15)2;/h5-6,9-10,16H,3-4,7-8,11-13H2,1-2H3,(H,18,20);1H

Standard InChI Key:  KDYYVVQDIPRZQG-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: 274.41

Molecular Weight (Monoisotopic): 274.2045

AlogP: 3.59

#Rotatable Bonds: 6

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.49

CX Basic pKa: 8.20

CX LogP: 4.00

CX LogD: 3.13

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.58

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