| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1788239
Max Phase: Preclinical
Molecular Formula: C11H14N2O
Molecular Weight: 190.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](N)Cc1c[nH]c2ccc(O)cc12
Standard InChI: InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m1/s1
Standard InChI Key: LYPCGXKCQDYTFV-SSDOTTSWSA-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: Yes | 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: 190.25 | Molecular Weight (Monoisotopic): 190.1106 | AlogP: 1.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.04 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: 10.16 | CX LogP: 0.84 | CX LogD: -0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.68 | Np Likeness Score: 0.47 |
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):