ID: ALA4549004
Chembl Id: CHEMBL4549004
PubChem CID: 118453658
Max Phase: Preclinical
Molecular Formula: C20H29N3O2S
Molecular Weight: 375.54
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCN(CCCc1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C20H29N3O2S/c1-3-10-23(15-7-8-16-19(13-15)26-20(21)22-16)11-4-5-14-6-9-17(24)18(12-14)25-2/h6,9,12,15,24H,3-5,7-8,10-11,13H2,1-2H3,(H2,21,22)
Standard InChI Key: GKJWEBNCPUIVRF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 375.54 | Molecular Weight (Monoisotopic): 375.1980 | AlogP: 3.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.61 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.09 | CX Basic pKa: 10.85 | CX LogP: 3.25 | CX LogD: 1.11 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.76 |
| 1. Luo D, Sharma H, Yedlapudi D, Antonio T, Reith MEA, Dutta AK.. (2016) Novel multifunctional dopamine D2/D3 receptors agonists with potential neuroprotection and anti-alpha synuclein protein aggregation properties., 24 (21): [PMID:27591013] [10.1016/j.bmc.2016.08.021] |
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