| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3977471
Max Phase: Preclinical
Molecular Formula: C22H30N4O7S
Molecular Weight: 494.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)[C@@H](Nc1cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ncn1)[C@@H](OC)CC2
Standard InChI: InChI=1S/C22H30N4O7S/c1-30-15-5-3-13-4-6-19(31-2)22(17(13)8-15)26-20-10-21(25-12-24-20)33-16-7-14(18(27)9-16)11-32-34(23,28)29/h3,5,8,10,12,14,16,18-19,22,27H,4,6-7,9,11H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t14-,16+,18-,19-,22+/m0/s1
Standard InChI Key: MCALKOUCNUORLI-BVFBRMCBSA-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: 494.57 | Molecular Weight (Monoisotopic): 494.1835 | AlogP: 1.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 155.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 5.55 | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: 0.32 |
References
| 1. (2008) Heteroaryl compounds useful as inhibitors of E1 activating enzymes, |
| 2. (2013) Inhibitors of nedd8-activating enzyme, |
Source
Source(1):