| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2017023
Max Phase: Preclinical
Molecular Formula: C13H20N6O6S
Molecular Weight: 388.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H20N6O6S/c1-2-3-15-11-8-12(17-5-16-11)19(6-18-8)13-10(21)9(20)7(25-13)4-24-26(14,22)23/h5-7,9-10,13,20-21H,2-4H2,1H3,(H2,14,22,23)(H,15,16,17)/t7-,9-,10-,13-/m1/s1
Standard InChI Key: GXWGVKAJLXAXLH-QYVSTXNMSA-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: 388.41 | Molecular Weight (Monoisotopic): 388.1165 | AlogP: -1.51 | #Rotatable Bonds: 7 |
| 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: 3.76 | CX LogP: -1.43 | CX LogD: -1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: 0.32 |
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):