| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3920155
Max Phase: Preclinical
Molecular Formula: C16H17ClN6O6S
Molecular Weight: 456.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H17ClN6O6S/c17-8-1-3-9(4-2-8)22-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(29-16)5-28-30(18,26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,18,26,27)(H,19,20,22)/t10-,12-,13-,16-/m1/s1
Standard InChI Key: YTRHEBOYWMYRCS-XNIJJKJLSA-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: 456.87 | Molecular Weight (Monoisotopic): 456.0619 | AlogP: 0.06 | #Rotatable Bonds: 6 |
| 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: 2.39 | CX LogP: 0.26 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.03 |
References
| 1. (2006) Inhibitors of E1 activating enzymes, |
Source
Source(1):