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ID: ALA3764586
Max Phase: Preclinical
Molecular Formula: C21H23F4N5O2S
Molecular Weight: 485.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3F)C2)n1C
Standard InChI: InChI=1S/C21H23F4N5O2S/c1-13-18(32-12-26-13)19-27-28-20(29(19)2)33-9-3-6-30-7-8-31-17(11-30)15-5-4-14(10-16(15)22)21(23,24)25/h4-5,10,12,17H,3,6-9,11H2,1-2H3
Standard InChI Key: YMRDVYNNWZFRFP-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D3 receptor 14368 Activities
Dopamine D2 receptor 23596 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
Dopamine D3 receptor 1050 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 |
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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: 485.51 | Molecular Weight (Monoisotopic): 485.1509 | AlogP: 4.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.22 | CX LogP: 3.01 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -2.00 |
References
| 1. Micheli F, Cremonesi S, Semeraro T, Tarsi L, Tomelleri S, Cavanni P, Oliosi B, Perdonà E, Sava A, Zonzini L, Feriani A, Braggio S, Heidbreder C.. (2016) Novel morpholine scaffolds as selective dopamine (DA) D3 receptor antagonists., 26 (4): [PMID:26786693] [10.1016/j.bmcl.2015.12.081] |
Source
Source(1):