ID: ALA3759759

Max Phase: Preclinical

Molecular Formula: C23H36ClN5O4

Molecular Weight: 482.03

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H36ClN5O4/c1-27(2)23(31)29-9-5-15(6-10-29)13-28-8-7-19(21(14-28)33-4)26-22(30)16-11-17(24)18(25)12-20(16)32-3/h11-12,15,19,21H,5-10,13-14,25H2,1-4H3,(H,26,30)/t19-,21+/m0/s1

Standard InChI Key:  QSJDUBAXHGWYST-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: 482.03

Molecular Weight (Monoisotopic): 481.2456

AlogP: 2.14

#Rotatable Bonds: 6

Polar Surface Area: 100.37

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 0.47

CX LogD: -1.16

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -1.12

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