ID: ALA3758397

Max Phase: Preclinical

Molecular Formula: C23H35ClN4O3S

Molecular Weight: 483.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=S)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1

Standard InChI:  InChI=1S/C23H35ClN4O3S/c1-4-22(32)28-9-5-15(6-10-28)13-27-8-7-19(21(14-27)31-3)26-23(29)16-11-17(24)18(25)12-20(16)30-2/h11-12,15,19,21H,4-10,13-14,25H2,1-3H3,(H,26,29)/t19-,21+/m0/s1

Standard InChI Key:  KIXKASACPOTYGJ-PZJWPPBQSA-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: 483.08

Molecular Weight (Monoisotopic): 482.2118

AlogP: 3.20

#Rotatable Bonds: 7

Polar Surface Area: 80.06

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 1.95

CX LogD: 0.32

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.93

References

1. Park JS, Im W, Choi S, Park SJ, Jung JM, Baek KS, Son HP, Sharma S, Kim IS, Jung YH..  (2016)  Discovery and SAR of N-(1-((substituted piperidin-4-yl)methyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide derivatives: 5-Hydroxytryptamine receptor 4 agonist as a potent prokinetic agent.,  109  [PMID:26761776] [10.1016/j.ejmech.2015.12.006]

Source

Source(1):

• Scientific Literature