ID: ALA2386867

Max Phase: Preclinical

Molecular Formula: C17H24Cl2N2O

Molecular Weight: 306.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(Nc1ccccc1Cl)C1CCCN1C1CCCCC1

Standard InChI:  InChI=1S/C17H23ClN2O.ClH/c18-14-9-4-5-10-15(14)19-17(21)16-11-6-12-20(16)13-7-2-1-3-8-13;/h4-5,9-10,13,16H,1-3,6-8,11-12H2,(H,19,21);1H

Standard InChI Key:  DUWQLOKLIWWVSU-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: 306.84

Molecular Weight (Monoisotopic): 306.1499

AlogP: 4.08

#Rotatable Bonds: 3

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: 12.11

CX Basic pKa: 7.77

CX LogP: 4.12

CX LogD: 3.60

Aromatic Rings: 1

Heavy Atoms: 21

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