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ID: ALA1277312
Max Phase: Preclinical
Molecular Formula: C22H23NO3
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
Standard InChI: InChI=1S/C22H23NO3/c24-21(25)16-13-23(14-16)17-9-10-22(12-17)11-15-5-1-3-7-19(15)26-20-8-4-2-6-18(20)22/h1-8,16-17H,9-14H2,(H,24,25)
Standard InChI Key: IRGGYSVFJCBILG-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Liver microsomes 16955 Activities
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HERG 29587 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Histamine H1 receptor 7573 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Blood 1237 Activities
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Brain 4256 Activities
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Liver microsomes 8692 Activities
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Serotonin 2a (5-HT2a) receptor 3540 Activities
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Histamine H1 receptor 251 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: 349.43 | Molecular Weight (Monoisotopic): 349.1678 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.77 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.66 | CX Basic pKa: 9.18 | CX LogP: 1.14 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.89 | Np Likeness Score: 0.46 |
References
| 1. Gianotti M, Botta M, Brough S, Carletti R, Castiglioni E, Corti C, Dal-Cin M, Delle Fratte S, Korajac D, Lovric M, Merlo G, Mesic M, Pavone F, Piccoli L, Rast S, Roscic M, Sava A, Smehil M, Stasi L, Togninelli A, Wigglesworth MJ.. (2010) Novel spirotetracyclic zwitterionic dual H(1)/5-HT(2A) receptor antagonists for the treatment of sleep disorders., 53 (21): [PMID:20942472] [10.1021/jm100856p] |
Source
Source(1):