| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA195497
Max Phase: Preclinical
Molecular Formula: C33H36N4O2
Molecular Weight: 520.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
Standard InChI: InChI=1S/C33H36N4O2/c1-21-9-8-12-29(34-21)27-13-14-28(26-11-7-6-10-25(26)27)33(38)37-16-15-24-17-32(39-5)31(18-30(24)37)36-19-22(2)35(4)23(3)20-36/h6-14,17-18,22-23H,15-16,19-20H2,1-5H3/t22-,23+
Standard InChI Key: MVOJJKZIKGYDLT-ZRZAMGCNSA-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: 520.68 | Molecular Weight (Monoisotopic): 520.2838 | AlogP: 5.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.94 | CX LogP: 5.54 | CX LogD: 4.88 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -0.93 |
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):