| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986263
Max Phase: Preclinical
Molecular Formula: C19H22N6O5S
Molecular Weight: 446.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
Standard InChI: InChI=1S/C19H22N6O5S/c20-31(27,28)29-8-15-14(26)7-16(30-15)25-10-23-17-18(21-9-22-19(17)25)24-13-6-5-11-3-1-2-4-12(11)13/h1-4,9-10,13-16,26H,5-8H2,(H2,20,27,28)(H,21,22,24)/t13-,14+,15-,16-/m1/s1
Standard InChI Key: NLFREWBIHTXARD-QKPAOTATSA-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: 446.49 | Molecular Weight (Monoisotopic): 446.1372 | AlogP: 0.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 154.48 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.33 | CX Basic pKa: 3.71 | CX LogP: 0.86 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: 0.05 |
References
| 1. (2006) Inhibitors of E1 activating enzymes, |
Source
Source(1):