ID: ALA3758674

Max Phase: Preclinical

Molecular Formula: C24H37ClN4O3S

Molecular Weight: 497.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=S)C(C)C)CC2)C[C@H]1OC

Standard InChI:  InChI=1S/C24H37ClN4O3S/c1-15(2)24(33)29-9-5-16(6-10-29)13-28-8-7-20(22(14-28)32-4)27-23(30)17-11-18(25)19(26)12-21(17)31-3/h11-12,15-16,20,22H,5-10,13-14,26H2,1-4H3,(H,27,30)/t20-,22+/m0/s1

Standard InChI Key:  LATYJVJEPRDPLZ-RBBKRZOGSA-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: 497.11

Molecular Weight (Monoisotopic): 496.2275

AlogP: 3.45

#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: 2.49

CX LogD: 0.86

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.89

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