ID: ALA2386859

Max Phase: Preclinical

Molecular Formula: C15H22ClIN2O

Molecular Weight: 372.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCN1CCCC1C(=O)Nc1ccccc1I.Cl

Standard InChI:  InChI=1S/C15H21IN2O.ClH/c1-2-3-10-18-11-6-9-14(18)15(19)17-13-8-5-4-7-12(13)16;/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,17,19);1H

Standard InChI Key:  PSOFDRKWOUNZIQ-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: 372.25

Molecular Weight (Monoisotopic): 372.0699

AlogP: 3.49

#Rotatable Bonds: 5

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: 12.36

CX Basic pKa: 6.36

CX LogP: 3.97

CX LogD: 3.94

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -1.68

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