| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1907814
Max Phase: Preclinical
Molecular Formula: C14H21NO2
Molecular Weight: 235.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1CCC[C@@H](c2ccc(O)c(O)c2)C1
Standard InChI: InChI=1S/C14H21NO2/c1-2-7-15-8-3-4-12(10-15)11-5-6-13(16)14(17)9-11/h5-6,9,12,16-17H,2-4,7-8,10H2,1H3/t12-/m1/s1
Standard InChI Key: JBPMHBLMULBWFU-GFCCVEGCSA-N
Associated Targets(non-human)
Dopamine receptor 1304 Activities
Rattus norvegicus 775804 Activities
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Dopamine D2 receptor 7893 Activities
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Dopamine D1 receptor 1900 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: 235.33 | Molecular Weight (Monoisotopic): 235.1572 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.70 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.89 | CX Basic pKa: 8.85 | CX LogP: 2.13 | CX LogD: 0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.21 |
References
| 1. Wikström H, Elebring T, Hallnemo G, Andersson B, Svensson K, Carlsson A, Rollema H.. (1988) Occurrence and pharmacological significance of metabolic ortho-hydroxylation of 5- and 8-hydroxy-2-(di-n-propylamino)tetralin., 31 (6): [PMID:2967374] [10.1021/jm00401a005] |
| 2. Rollema H, Mastebroek D, Wikström H, Svensson K, Carlsson A, Sundell S.. (1986) Enantiomers of 3-(3,4-dihydroxyphenyl)- and 3-(3-hydroxyphenyl)-N-n-propylpiperidine: central pre- and postsynaptic dopaminergic effects and pharmacokinetics., 29 (10): [PMID:3761308] [10.1021/jm00160a016] |
| 3. Liljefors T, Wikström H.. (1986) A molecular mechanics approach to the understanding of presynaptic selectivity for centrally acting dopamine receptor agonists of the phenylpiperidine series., 29 (10): [PMID:3761309] [10.1021/jm00160a017] |
Source
Source(1):