| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1744073
Max Phase: Preclinical
Molecular Formula: C12H16N2O
Molecular Weight: 204.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(C[C@@H](C)N)c[nH]c2c1
Standard InChI: InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-6-10(15-2)3-4-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3/t8-/m1/s1
Standard InChI Key: CMYKARMYSPCRCF-MRVPVSSYSA-N
Associated Targets(non-human)
Serotonin 1b (5-HT1b) receptor 2343 Activities
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: 204.27 | Molecular Weight (Monoisotopic): 204.1263 | AlogP: 2.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.04 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 1.75 | CX LogD: -0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -0.03 |
References
| 1. Nichols DE, Lloyd DH, Johnson MP, Hoffman AJ.. (1988) Synthesis and serotonin receptor affinities of a series of enantiomers of alpha-methyltryptamines: evidence for the binding conformation of tryptamines at serotonin 5-HT1B receptors., 31 (7): [PMID:3385733] [10.1021/jm00402a026] |
Source
Source(1):