| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1788278
Max Phase: Preclinical
Molecular Formula: C11H16N2O4
Molecular Weight: 240.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([N+](=O)[O-])c(OC)cc1C[C@@H](C)N
Standard InChI: InChI=1S/C11H16N2O4/c1-7(12)4-8-5-11(17-3)9(13(14)15)6-10(8)16-2/h5-7H,4,12H2,1-3H3/t7-/m1/s1
Standard InChI Key: JQJRESSXOVAECC-SSDOTTSWSA-N
Associated Targets(non-human)
Serotonin (5-HT) receptor 353 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 1 (5-HT1) receptor 408 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 2 (5-HT2) receptor 2078 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 |
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Properties
| Molecular Weight: 240.26 | Molecular Weight (Monoisotopic): 240.1110 | AlogP: 1.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.62 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 1.43 | CX LogD: -0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -0.47 |
References
| 1. Glennon RA, Young R, Benington F, Morin RD.. (1982) Behavioral and serotonin receptor properties of 4-substituted derivatives of the hallucinogen 1-(2,5-dimethoxyphenyl)-2-aminopropane., 25 (10): [PMID:7143352] [10.1021/jm00352a013] |
| 2. Glennon RA.. (1987) Central serotonin receptors as targets for drug research., 30 (1): [PMID:3543362] [10.1021/jm00384a001] |
Source
Source(1):