| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3929785
Max Phase: Preclinical
Molecular Formula: C19H23N7O5S
Molecular Weight: 461.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H23N7O5S/c20-32(29,30)24-7-13-15(27)16(28)19(31-13)26-9-23-14-17(21-8-22-18(14)26)25-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,24,27-28H,5-7H2,(H2,20,29,30)(H,21,22,25)/t12-,13+,15+,16+,19+/m0/s1
Standard InChI Key: HUMQZVVFANPAJL-BPAMBQHCSA-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): 461.1481 | AlogP: -0.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 177.51 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.12 | CX Basic pKa: 4.66 | CX LogP: -0.77 | CX LogD: -0.77 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: 0.00 |
References
| 1. (2006) Inhibitors of E1 activating enzymes, |
Source
Source(1):