ID: ALA3758199

Max Phase: Preclinical

Molecular Formula: C20H28ClN5O3

Molecular Weight: 421.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ccnc2)C[C@H]1OC

Standard InChI:  InChI=1S/C20H28ClN5O3/c1-28-18-11-16(22)15(21)10-14(18)20(27)24-17-4-8-25(12-19(17)29-2)6-3-7-26-9-5-23-13-26/h5,9-11,13,17,19H,3-4,6-8,12,22H2,1-2H3,(H,24,27)/t17-,19+/m0/s1

Standard InChI Key:  WAKRHHOAPNHFPH-PKOBYXMFSA-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: 421.93

Molecular Weight (Monoisotopic): 421.1881

AlogP: 2.04

#Rotatable Bonds: 8

Polar Surface Area: 94.64

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.69

CX LogP: 0.61

CX LogD: -0.71

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.18

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