ID: ALA3758721

Max Phase: Preclinical

Molecular Formula: C20H27ClN4O3

Molecular Weight: 406.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCn2cccc2)C[C@H]1OC

Standard InChI:  InChI=1S/C20H27ClN4O3/c1-27-18-12-16(22)15(21)11-14(18)20(26)23-17-5-8-25(13-19(17)28-2)10-9-24-6-3-4-7-24/h3-4,6-7,11-12,17,19H,5,8-10,13,22H2,1-2H3,(H,23,26)/t17-,19+/m0/s1

Standard InChI Key:  BESRCGRINPRVRC-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: 406.91

Molecular Weight (Monoisotopic): 406.1772

AlogP: 2.25

#Rotatable Bonds: 7

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.47

CX LogP: 1.75

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.94

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