| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3758932
Max Phase: Preclinical
Molecular Formula: C21H29ClN4O3
Molecular Weight: 420.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cccc2)C[C@H]1OC
Standard InChI: InChI=1S/C21H29ClN4O3/c1-28-19-13-17(23)16(22)12-15(19)21(27)24-18-6-11-26(14-20(18)29-2)10-5-9-25-7-3-4-8-25/h3-4,7-8,12-13,18,20H,5-6,9-11,14,23H2,1-2H3,(H,24,27)/t18-,20+/m0/s1
Standard InChI Key: OBSQRQKRXUFJSA-AZUAARDMSA-N
Associated Targets(Human)
HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)
KCNH2 Tclin HERG (29587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Htr4 Serotonin 4 (5-HT4) receptor (653 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.94 | Molecular Weight (Monoisotopic): 420.1928 | AlogP: 2.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.75 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: 1.81 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -0.96 |
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):