| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BNIPDANON
ID: ALA228002
Max Phase: Preclinical
Molecular Formula: C39H44N4O4
Molecular Weight: 632.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
Standard InChI: InChI=1S/C39H44N4O4/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
Standard InChI Key: MZFMWJDXNSJHBN-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 Activities
Associated Targets(non-human)
Leishmania infantum 5912 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
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. Oliveira J, Ralton L, Tavares J, Codeiro-da-Silva A, Bestwick CS, McPherson A, Thoo Lin PK.. (2007) The synthesis and the in vitro cytotoxicity studies of bisnaphthalimidopropyl polyamine derivatives against colon cancer cells and parasite Leishmania infantum., 15 (1): [PMID:17010616] [10.1016/j.bmc.2006.09.031] |
| 2. Zheng W.. (2013) Sirtuins as emerging anti-parasitic targets., 59 [PMID:23220641] [10.1016/j.ejmech.2012.11.014] |
| 3. Jagu E, Pomel S, Pethe S, Loiseau PM, Labruère R.. (2017) Polyamine-based analogs and conjugates as antikinetoplastid agents., 139 [PMID:28886510] [10.1016/j.ejmech.2017.08.014] |
Source
Source(1):