| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3914271
Max Phase: Preclinical
Molecular Formula: C19H23N7O6S
Molecular Weight: 477.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4c5ccccc5C[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H23N7O6S/c20-33(30,31)24-6-12-15(28)16(29)19(32-12)26-8-23-14-17(21-7-22-18(14)26)25-13-10-4-2-1-3-9(10)5-11(13)27/h1-4,7-8,11-13,15-16,19,24,27-29H,5-6H2,(H2,20,30,31)(H,21,22,25)/t11-,12+,13+,15+,16+,19+/m0/s1
Standard InChI Key: ZAXGTYGFFQBAHX-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: 477.50 | Molecular Weight (Monoisotopic): 477.1431 | AlogP: -1.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 197.74 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.12 | CX Basic pKa: 4.64 | CX LogP: -1.84 | CX LogD: -1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.24 | Np Likeness Score: 0.19 |
References
| 1. (2006) Inhibitors of E1 activating enzymes, |
Source
Source(1):