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ID: ALA221600
Max Phase: Preclinical
Molecular Formula: C21H23N3
Molecular Weight: 317.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
Standard InChI: InChI=1S/C21H23N3/c1-3-7-19(8-4-1)20-11-13-23(14-12-20)16-18-15-22-24(17-18)21-9-5-2-6-10-21/h1-10,15,17,20H,11-14,16H2
Standard InChI Key: SSEVMIWXQHHFRF-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine receptors; D2 & D3 635 Activities
Dopamine receptors; D3 & D4 312 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Dopamine D2 receptor 23596 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: 317.44 | Molecular Weight (Monoisotopic): 317.1892 | AlogP: 4.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.25 | CX LogP: 4.27 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.72 |
References
| 1. Salama I, Hocke C, Utz W, Prante O, Boeckler F, Hübner H, Kuwert T, Gmeiner P.. (2007) Structure-selectivity investigations of D2-like receptor ligands by CoMFA and CoMSIA guiding the discovery of D3 selective PET radioligands., 50 (3): [PMID:17266201] [10.1021/jm0611152] |
Source
Source(1):