| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3926557
Max Phase: Preclinical
Molecular Formula: C17H26N6O6S
Molecular Weight: 442.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C17H26N6O6S/c18-30(26,27)28-7-11-13(24)14(25)17(29-11)23-9-22-12-15(20-8-21-16(12)23)19-6-10-4-2-1-3-5-10/h8-11,13-14,17,24-25H,1-7H2,(H2,18,26,27)(H,19,20,21)/t11-,13-,14-,17-/m1/s1
Standard InChI Key: NYSORVSOXKBJFF-LSCFUAHRSA-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: 442.50 | Molecular Weight (Monoisotopic): 442.1635 | AlogP: -0.34 | #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: -0.19 | CX LogD: -0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: 0.33 |
References
| 1. (2006) Inhibitors of E1 activating enzymes, |
Source
Source(1):