| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2134221
Max Phase: Preclinical
Molecular Formula: C25H28BrN3O4
Molecular Weight: 514.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO
Standard InChI: InChI=1S/C25H28BrN3O4/c1-2-32-25-18(6-5-13-30)19(16-9-11-17(26)12-10-16)14-22(33-25)24(31)27-15-23-28-20-7-3-4-8-21(20)29-23/h3-4,7-12,14,18-19,25,30H,2,5-6,13,15H2,1H3,(H,27,31)(H,28,29)/t18-,19-,25-/m0/s1
Standard InChI Key: ARHRRKGJKYHVOR-MHPIHPPYSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 498 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: 514.42 | Molecular Weight (Monoisotopic): 513.1263 | AlogP: 4.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 5.05 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.29 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):