| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3973090
Max Phase: Preclinical
Molecular Formula: C18H17N5O6S
Molecular Weight: 431.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H17N5O6S/c19-30(26,27)28-8-13-15(24)16(25)18(29-13)23-10-22-14-12(20-9-21-17(14)23)7-6-11-4-2-1-3-5-11/h1-5,9-10,13,15-16,18,24-25H,8H2,(H2,19,26,27)/t13-,15-,16-,18-/m1/s1
Standard InChI Key: VNUJTHRZRQQOJQ-GFOCRRMGSA-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: 431.43 | Molecular Weight (Monoisotopic): 431.0900 | AlogP: -0.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 162.68 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 1.50 | CX LogP: 0.13 | CX LogD: 0.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: 0.24 |
References
| 1. (2006) Inhibitors of E1 activating enzymes, |
Source
Source(1):