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ID: ALA190190
Max Phase: Preclinical
Molecular Formula: C25H28N4O
Molecular Weight: 400.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(OCCN3CCN(Cc4cccc5cc[nH]c45)CC3)cccc2n1
Standard InChI: InChI=1S/C25H28N4O/c1-19-8-9-22-23(27-19)6-3-7-24(22)30-17-16-28-12-14-29(15-13-28)18-21-5-2-4-20-10-11-26-25(20)21/h2-11,26H,12-18H2,1H3
Standard InChI Key: XIBTUZZUCSZXOR-UHFFFAOYSA-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
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Associated Targets(non-human)
Serotonin transporter 6087 Activities
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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: 400.53 | Molecular Weight (Monoisotopic): 400.2263 | AlogP: 4.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.09 | CX LogP: 3.79 | CX LogD: 3.02 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.01 |
References
| 1. Ward SE, Harrington FP, Gordon LJ, Hopley SC, Scott CM, Watson JM.. (2005) Discovery of the first potent, selective 5-hydroxytryptamine1D receptor antagonist., 48 (10): [PMID:15887956] [10.1021/jm049039v] |
Source
Source(1):