| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA195897
Max Phase: Preclinical
Molecular Formula: C32H34N4O2
Molecular Weight: 506.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
Standard InChI: InChI=1S/C32H34N4O2/c1-20-8-7-11-28(34-20)26-12-13-27(25-10-6-5-9-24(25)26)32(37)36-15-14-23-16-31(38-4)30(17-29(23)36)35-18-21(2)33-22(3)19-35/h5-13,16-17,21-22,33H,14-15,18-19H2,1-4H3/t21-,22+
Standard InChI Key: VTQSIRZSABRYHH-SZPZYZBQSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1 receptors; 5-HT1B & 5-HT1D 345 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 506.65 | Molecular Weight (Monoisotopic): 506.2682 | AlogP: 5.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.70 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.00 | CX LogP: 5.15 | CX LogD: 3.55 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.39 | Np Likeness Score: -0.89 |
References
| 1. Wyman PA, Marshall HR, Flynn ST, King RJ, Thompson M, Smith PW, Hadley MS, Price GW, Scott CM, Dawson LA.. (2005) Identification of a potent and selective 5-HT1B receptor antagonist., 15 (21): [PMID:16153839] [10.1016/j.bmcl.2005.07.085] |
Source
Source(1):