| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA371655
Max Phase: Preclinical
Molecular Formula: C35H40N4O2
Molecular Weight: 548.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1[C@H](C)CN(c2cc3c(cc2OC)CCN3C(=O)c2ccc(-c3cccc(C)n3)c3ccccc23)C[C@@H]1C
Standard InChI: InChI=1S/C35H40N4O2/c1-6-17-38-24(3)21-37(22-25(38)4)33-20-32-26(19-34(33)41-5)16-18-39(32)35(40)30-15-14-29(27-11-7-8-12-28(27)30)31-13-9-10-23(2)36-31/h7-15,19-20,24-25H,6,16-18,21-22H2,1-5H3/t24-,25+
Standard InChI Key: ZWKRKMCSEOLRAV-PLQXJYEYSA-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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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: 548.73 | Molecular Weight (Monoisotopic): 548.3151 | AlogP: 6.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.91 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 6.42 | CX LogD: 5.27 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.27 | Np Likeness Score: -1.07 |
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):