ID: ALA373373

Max Phase: Preclinical

Molecular Formula: C19H27N3O2

Molecular Weight: 329.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1

Standard InChI:  InChI=1S/C19H27N3O2/c1-14(23)21-17-9-7-15(8-10-17)19(24)20-13-16-5-4-12-22-11-3-2-6-18(16)22/h7-10,16,18H,2-6,11-13H2,1H3,(H,20,24)(H,21,23)/t16-,18+/m0/s1

Standard InChI Key:  VKABGYBRCWCOAS-FUHWJXTLSA-N

Molecule Features

Natural Product: Yes

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: 329.44

Molecular Weight (Monoisotopic): 329.2103

AlogP: 2.64

#Rotatable Bonds: 4

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.73

CX Basic pKa: 9.45

CX LogP: 1.72

CX LogD: -0.31

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.89

Np Likeness Score: -0.76

References

1. Vazzana I, Budriesi R, Terranova E, Ioan P, Ugenti MP, Tasso B, Chiarini A, Sparatore F..  (2007)  Novel quinolizidinyl derivatives as antiarrhythmic agents.,  50  (2): [PMID:17228875] [10.1021/jm060878m]

2. Tasso B, Budriesi R, Vazzana I, Ioan P, Micucci M, Novelli F, Tonelli M, Sparatore A, Chiarini A, Sparatore F..  (2010)  Novel quinolizidinyl derivatives as antiarrhythmic agents: 2. Further investigation.,  53  (12): [PMID:20509610] [10.1021/jm100298d]

Source

Source(1):

• Scientific Literature