| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2017025
Max Phase: Preclinical
Molecular Formula: C17H24N6O6S
Molecular Weight: 440.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4C[C@H]5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C17H24N6O6S/c18-30(26,27)28-5-11-13(24)14(25)17(29-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H2,18,26,27)(H,19,20,22)/t8-,9?,10+,11+,13+,14+,17+/m0/s1
Standard InChI Key: MZJLOMLHSSUWBH-XXTQSAJPSA-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: 440.48 | Molecular Weight (Monoisotopic): 440.1478 | AlogP: -0.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 174.71 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 3.73 | CX LogP: -0.77 | CX LogD: -0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: 0.47 |
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):