| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3707024
Max Phase: Preclinical
Molecular Formula: C27H32N4O
Molecular Weight: 428.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)c1c(N2CCN(C)CC2)nc2cccc3c2c1-c1ccccc1-3
Standard InChI: InChI=1S/C27H32N4O/c1-4-13-31(14-5-2)27(32)25-24-21-10-7-6-9-19(21)20-11-8-12-22(23(20)24)28-26(25)30-17-15-29(3)16-18-30/h6-12H,4-5,13-18H2,1-3H3
Standard InChI Key: KUTUFWYDLVTJJS-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 3 (5-HT3) receptor 1834 Activities
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: 428.58 | Molecular Weight (Monoisotopic): 428.2576 | AlogP: 4.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 39.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.59 | CX LogP: 5.06 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.99 |
References
| 1. Cappelli A, Anzini M, Vomero S, Canullo L, Mennuni L, Makovec F, Doucet E, Hamon M, Menziani MC, De Benedetti PG, Bruni G, Romeo MR, Giorgi G, Donati A.. (1999) Novel potent and selective central 5-HT3 receptor ligands provided with different intrinsic efficacy. 2. Molecular basis of the intrinsic efficacy of arylpiperazine derivatives at the central 5-HT3 receptors., 42 (9): [PMID:10229626] [10.1021/jm981112s] |
Source
Source(1):