ID: ALA65226

Max Phase: Preclinical

Molecular Formula: C17H22N4O2

Molecular Weight: 314.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C2CCCC1CC(NC(=O)n1c(=O)[nH]c3ccccc31)C2

Standard InChI:  InChI=1S/C17H22N4O2/c1-20-12-5-4-6-13(20)10-11(9-12)18-16(22)21-15-8-3-2-7-14(15)19-17(21)23/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,22)(H,19,23)

Standard InChI Key:  KQXMAPPEQLLSJE-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: 314.39

Molecular Weight (Monoisotopic): 314.1743

AlogP: 1.90

#Rotatable Bonds: 1

Polar Surface Area: 70.13

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.43

CX Basic pKa: 9.07

CX LogP: 1.66

CX LogD: -0.01

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.58

References

1. Turconi M, Nicola M, Quintero MG, Maiocchi L, Micheletti R, Giraldo E, Donetti A..  (1990)  Synthesis of a new class of 2,3-dihydro-2-oxo-1H-benzimidazole-1-carboxylic acid derivatives as highly potent 5-HT3 receptor antagonists.,  33  (8): [PMID:1695682] [10.1021/jm00170a009]

2. Langlois M, Fischmeister R..  (2003)  5-HT4 receptor ligands: applications and new prospects.,  46  (3): [PMID:12540230] [10.1021/jm020099f]

Source

Source(1):

• Scientific Literature