| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3896228
Max Phase: Preclinical
Molecular Formula: C20H23N5O6S
Molecular Weight: 461.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H23N5O6S/c21-32(28,29)30-9-15-16(26)17(27)20(31-15)25-8-7-13-18(22-10-23-19(13)25)24-14-6-5-11-3-1-2-4-12(11)14/h1-4,7-8,10,14-17,20,26-27H,5-6,9H2,(H2,21,28,29)(H,22,23,24)/t14-,15+,16+,17+,20+/m0/s1
Standard InChI Key: ZLJTTZOGRALSDX-VMNRDUPSSA-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: 461.50 | Molecular Weight (Monoisotopic): 461.1369 | AlogP: 0.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 161.82 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 6.25 | CX LogP: 0.77 | CX LogD: 0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: 0.14 |
References
| 1. (2006) Inhibitors of E1 activating enzymes, |
Source
Source(1):