| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA143862
Max Phase: Preclinical
Molecular Formula: C23H32N2O3
Molecular Weight: 384.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CCC(COC(=O)c2c3n(c4ccccc24)CCCCO3)CC1
Standard InChI: InChI=1S/C23H32N2O3/c1-2-3-12-24-14-10-18(11-15-24)17-28-23(26)21-19-8-4-5-9-20(19)25-13-6-7-16-27-22(21)25/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3
Standard InChI Key: FBUHEYRHDPWJEF-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 2870 Activities
Serotonin 4 (5-HT4) receptor 16 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 384.52 | Molecular Weight (Monoisotopic): 384.2413 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.70 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.97 | CX LogP: 4.45 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.70 |
References
| 1. Gaster LM, Joiner GF, King FD, Wyman PA, Sutton JM, Bingham S, Ellis ES, Sanger GJ, Wardle KA.. (1995) N-[(1-butyl-4-piperidinyl)methyl]-3,4dihydro-2H-[1,3]oxazino[3,2- a]indole10-carboxamide hydrochloride: the first potent and selective 5-HT4 receptor antagonist amide with oral activity., 38 (24): [PMID:7490724] [10.1021/jm00024a002] |
| 2. Gaster L, Wyman P, Ellis E, Brown A, Young T. (1994) 5-HT4receptor antagonists : oxazolo, oxazino and oxazepino[3,2-a]indole derivatives, 4 (5): [10.1016/S0960-894X(01)80176-1] |
Source
Source(1):