ID: ALA1173122

Max Phase: Preclinical

Molecular Formula: C20H30N2OS

Molecular Weight: 346.54

Molecule Type: Small molecule

Representations

Synonyms (1): lupinylthioacetylanilide
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cccc(C)c1NC(=O)CSC[C@@H]1CCCN2CCCC[C@H]12

Standard InChI:  InChI=1S/C20H30N2OS/c1-15-7-5-8-16(2)20(15)21-19(23)14-24-13-17-9-6-12-22-11-4-3-10-18(17)22/h5,7-8,17-18H,3-4,6,9-14H2,1-2H3,(H,21,23)/t17-,18+/m0/s1

Standard InChI Key:  XGKOVLQCDRSZNO-ZWKOTPCHSA-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: 346.54

Molecular Weight (Monoisotopic): 346.2079

AlogP: 4.24

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.99

CX Basic pKa: 9.47

CX LogP: 4.19

CX LogD: 2.13

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -0.95

References

1. 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