ID: ALA3758433

Max Phase: Preclinical

Molecular Formula: C25H39ClN4O4

Molecular Weight: 495.06

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H39ClN4O4/c1-16(2)11-24(31)30-9-5-17(6-10-30)14-29-8-7-21(23(15-29)34-4)28-25(32)18-12-19(26)20(27)13-22(18)33-3/h12-13,16-17,21,23H,5-11,14-15,27H2,1-4H3,(H,28,32)/t21-,23+/m0/s1

Standard InChI Key:  WSPNNVDXCMLSRK-JTHBVZDNSA-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: 495.06

Molecular Weight (Monoisotopic): 494.2660

AlogP: 3.03

#Rotatable Bonds: 8

Polar Surface Area: 97.13

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 1.79

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -0.95

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