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ID: ALA283489
Max Phase: Preclinical
Molecular Formula: C19H21NO
Molecular Weight: 279.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
Standard InChI: InChI=1S/C19H21NO/c1-2-10-20-11-9-13-5-3-7-15-18(13)16(20)12-14-6-4-8-17(21)19(14)15/h3-8,16,21H,2,9-12H2,1H3/t16-/m0/s1
Standard InChI Key: WZJSIHGOLMMBAL-INIZCTEOSA-N
Associated Targets(Human)
DRD2 Tclin Dopamine D1 and D2 receptor (197 Activities)
TH Tclin Tyrosine 3-hydroxylase (13 Activities)
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Associated Targets(non-human)
Drd5 Dopamine receptor (1304 Activities)
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Drd1 Dopamine D1 receptor (1900 Activities)
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Drd2 Dopamine D2 receptor (7893 Activities)
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Rattus norvegicus (775804 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: 279.38 | Molecular Weight (Monoisotopic): 279.1623 | AlogP: 3.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 8.39 | CX LogP: 4.09 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: 0.83 |
References
| 1. Gao Y, Zong R, Campbell A, Kula NS, Baldessarini RJ, Neumeyer JL.. (1988) Synthesis and dopamine agonist and antagonist effects of (R)-(-)- and (S)-(+)-11-hydroxy-N-n-propylnoraporphine., 31 (7): [PMID:3385732] [10.1021/jm00402a024] |
| 2. Neumeyer JL, Gao YG, Kula NS, Baldessarini RJ.. (1991) R and S enantiomers of 11-hydroxy- and 10,11-dihydroxy-N-allylnoraporphine: synthesis and affinity for dopamine receptors in rat brain tissue., 34 (1): [PMID:1671415] [10.1021/jm00105a005] |
| 3. Zhang A, Zhang Y, Branfman AR, Baldessarini RJ, Neumeyer JL.. (2007) Advances in development of dopaminergic aporphinoids., 50 (2): [PMID:17228858] [10.1021/jm060959i] |
Source
Source(1):