| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2017004
Max Phase: Preclinical
Molecular Formula: C16H22N8O6S
Molecular Weight: 454.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCCn4ccnc4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H22N8O6S/c17-31(27,28)29-6-10-12(25)13(26)16(30-10)24-9-22-11-14(20-7-21-15(11)24)19-2-1-4-23-5-3-18-8-23/h3,5,7-10,12-13,16,25-26H,1-2,4,6H2,(H2,17,27,28)(H,19,20,21)/t10-,12-,13-,16-/m1/s1
Standard InChI Key: VICUUFDPYRTNGN-XNIJJKJLSA-N
Associated Targets(Human)
SUMO-activating enzyme 861 Activities
Ubiquitin-like modifier-activating enzyme 5 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 454.47 | Molecular Weight (Monoisotopic): 454.1383 | AlogP: -1.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 192.53 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 6.53 | CX LogP: -2.34 | CX LogD: -2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -0.15 |
References
| 1. Lukkarila JL, da Silva SR, Ali M, Shahani VM, Xu GW, Berman J, Roughton A, Dhe-Paganon S, Schimmer AD, Gunning PT.. (2011) Identification of NAE Inhibitors Exhibiting Potent Activity in Leukemia Cells: Exploring the Structural Determinants of NAE Specificity., 2 (8): [PMID:24900352] [10.1021/ml2000615] |
Source
Source(1):