| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2144922
Max Phase: Preclinical
Molecular Formula: C22H27BrN4O4
Molecular Weight: 491.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1
Standard InChI: InChI=1S/C22H27BrN4O4/c1-14-11-27(15(2)13-28)22(30)18-9-17(23)10-25-21(18)31-19(14)12-26(3)20(29)8-16-4-6-24-7-5-16/h4-7,9-10,14-15,19,28H,8,11-13H2,1-3H3/t14-,15-,19+/m1/s1
Standard InChI Key: OJMXWRTWUNLXQV-CLCXKQKWSA-N
Associated Targets(Human)
Alpha-synuclein 10960 Activities
Associated Targets(non-human)
Aberrant vpr protein 14595 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: 491.39 | Molecular Weight (Monoisotopic): 490.1216 | AlogP: 2.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.04 | CX LogP: 1.28 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -0.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):