| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4216559
Max Phase: Preclinical
Molecular Formula: C39H46Br2N4O4
Molecular Weight: 632.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
Standard InChI: InChI=1S/C39H44N4O4.2BrH/c44-36-30-18-8-14-28-15-9-19-31(34(28)30)37(45)42(36)26-12-24-40-22-6-4-2-1-3-5-7-23-41-25-13-27-43-38(46)32-20-10-16-29-17-11-21-33(35(29)32)39(43)47;;/h8-11,14-21,40-41H,1-7,12-13,22-27H2;2*1H
Standard InChI Key: SSDFKDQMESPDGT-UHFFFAOYSA-N
Associated Targets(Human)
NAD-dependent deacetylase sirtuin 1 3505 Activities
Associated Targets(non-human)
Putative silent information regulator 2 21 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leishmania infantum 5912 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: 632.80 | Molecular Weight (Monoisotopic): 632.3363 | AlogP: 6.58 | #Rotatable Bonds: 18 |
| Polar Surface Area: 98.82 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.78 | CX LogP: 5.83 | CX LogD: 0.12 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.10 | Np Likeness Score: -0.31 |
References
| 1. Hailu GS, Robaa D, Forgione M, Sippl W, Rotili D, Mai A.. (2017) Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives., 60 (12): [PMID:28241112] [10.1021/acs.jmedchem.6b01595] |
Source
Source(1):