ID: ALA3759601

Max Phase: Preclinical

Molecular Formula: C19H27ClN6O3

Molecular Weight: 422.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cncn2)C[C@H]1OC

Standard InChI:  InChI=1S/C19H27ClN6O3/c1-28-17-9-15(21)14(20)8-13(17)19(27)24-16-4-7-25(10-18(16)29-2)5-3-6-26-12-22-11-23-26/h8-9,11-12,16,18H,3-7,10,21H2,1-2H3,(H,24,27)/t16-,18+/m0/s1

Standard InChI Key:  OTIXSIXXUWNLFA-FUHWJXTLSA-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: 422.92

Molecular Weight (Monoisotopic): 422.1833

AlogP: 1.43

#Rotatable Bonds: 8

Polar Surface Area: 107.53

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.47

CX LogP: 0.25

CX LogD: -0.86

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -1.35

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