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ID: ALA319009
Max Phase: Preclinical
Molecular Formula: C21H23BrN2O2
Molecular Weight: 415.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC2NCCc3c2[nH]c2c(Br)c(C)ccc32)cc1OC
Standard InChI: InChI=1S/C21H23BrN2O2/c1-12-4-6-14-15-8-9-23-16(20(15)24-21(14)19(12)22)10-13-5-7-17(25-2)18(11-13)26-3/h4-7,11,16,23-24H,8-10H2,1-3H3
Standard InChI Key: KYAIXXKUPQNRDR-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2b (5-HT2b) receptor 321 Activities
Serotonin 2a (5-HT2a) receptor 3540 Activities
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Serotonin 2c (5-HT2c) receptor 1134 Activities
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Serotonin receptor 2a and 2b (5HT2A and 5HT2B) 71 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: 415.33 | Molecular Weight (Monoisotopic): 414.0943 | AlogP: 4.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.28 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.19 | CX LogP: 4.63 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: 0.48 |
References
| 1. Audia JE, Evrard DA, Murdoch GR, Droste JJ, Nissen JS, Schenck KW, Fludzinski P, Lucaites VL, Nelson DL, Cohen ML.. (1996) Potent, selective tetrahydro-beta-carboline antagonists of the serotonin 2B (5HT2B) contractile receptor in the rat stomach fundus., 39 (14): [PMID:8709108] [10.1021/jm960062t] |
Source
Source(1):