| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3895716
Max Phase: Preclinical
Molecular Formula: C19H22N6O7S
Molecular Weight: 478.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4c5ccccc5C[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H22N6O7S/c20-33(29,30)31-6-12-15(27)16(28)19(32-12)25-8-23-14-17(21-7-22-18(14)25)24-13-10-4-2-1-3-9(10)5-11(13)26/h1-4,7-8,11-13,15-16,19,26-28H,5-6H2,(H2,20,29,30)(H,21,22,24)/t11-,12+,13+,15+,16+,19+/m0/s1
Standard InChI Key: JKNADMJNGXJOCA-ZVWXDJDZSA-N
Associated Targets(Human)
NEDD8-activating enzyme E1 catalytic subunit 128 Activities
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: 478.49 | Molecular Weight (Monoisotopic): 478.1271 | AlogP: -1.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 194.94 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 4.64 | CX LogP: -1.12 | CX LogD: -1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: 0.46 |
References
| 1. (2006) Inhibitors of E1 activating enzymes, |
Source
Source(1):