| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3890524
Max Phase: Preclinical
Molecular Formula: C21H21N5O4S
Molecular Weight: 439.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1CC[C@H](Oc2ncnc3[nH]c(-c4cccc5ccccc45)nc23)C1
Standard InChI: InChI=1S/C21H21N5O4S/c22-31(27,28)29-11-13-8-9-15(10-13)30-21-18-20(23-12-24-21)26-19(25-18)17-7-3-5-14-4-1-2-6-16(14)17/h1-7,12-13,15H,8-11H2,(H2,22,27,28)(H,23,24,25,26)/t13-,15-/m0/s1
Standard InChI Key: KVFDWIYTEKHZET-ZFWWWQNUSA-N
Associated Targets(Human)
NEDD8 activating enzyme 447 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: 439.50 | Molecular Weight (Monoisotopic): 439.1314 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.40 | CX Basic pKa: 2.63 | CX LogP: 2.92 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.26 |
References
| 1. (2008) Heteroaryl compounds useful as inhibitors of E1 activating enzymes, |
| 2. (2013) Inhibitors of nedd8-activating enzyme, |
Source
Source(1):