| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2367824
Max Phase: Preclinical
Molecular Formula: C11H17NO2
Molecular Weight: 195.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C[C@@H](C)N)cc(OC)c1
Standard InChI: InChI=1S/C11H17NO2/c1-8(12)4-9-5-10(13-2)7-11(6-9)14-3/h5-8H,4,12H2,1-3H3/t8-/m1/s1
Standard InChI Key: PDCLPGSYMZLLDX-MRVPVSSYSA-N
Associated Targets(non-human)
Serotonin (5-HT) receptor 353 Activities
Serotonin 2a (5-HT2a) receptor 3540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 2c (5-HT2c) receptor 1134 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 195.26 | Molecular Weight (Monoisotopic): 195.1259 | AlogP: 1.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.97 | CX LogP: 1.49 | CX LogD: -0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.79 | Np Likeness Score: 0.21 |
References
| 1. Glennon RA, Liebowitz SM, Anderson GM.. (1980) Serotonin receptor affinities of psychoactive phenalkylamine analogues., 23 (3): [PMID:7365744] [10.1021/jm00177a017] |
| 2. Dowd CS, Herrick-Davis K, Egan C, DuPre A, Smith C, Teitler M, Glennon RA.. (2000) 1-[4-(3-Phenylalkyl)phenyl]-2-aminopropanes as 5-HT(2A) partial agonists., 43 (16): [PMID:10956215] [10.1021/jm9906062] |
Source
Source(1):