| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3950456
Max Phase: Preclinical
Molecular Formula: C21H22N6O6S
Molecular Weight: 486.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H22N6O6S/c22-34(30,31)32-9-15-17(28)18(29)21(33-15)27-11-26-16-19(24-10-25-20(16)27)23-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,10-11,15,17-18,21,28-29H,8-9H2,(H2,22,30,31)(H,23,24,25)/t15-,17-,18-,21-/m1/s1
Standard InChI Key: YFFYHXFBSVWTML-QTQZEZTPSA-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: 486.51 | Molecular Weight (Monoisotopic): 486.1322 | AlogP: 0.43 | #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: 3.72 | CX LogP: 0.40 | CX LogD: 0.40 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: 0.06 |
References
| 1. (2006) Inhibitors of E1 activating enzymes, |
Source
Source(1):