| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3916923
Max Phase: Preclinical
Molecular Formula: C23H32N4O6S
Molecular Weight: 492.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1CC(C)(C)c2ccccc2[C@@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
Standard InChI: InChI=1S/C23H32N4O6S/c1-23(2)11-19(31-3)22(16-6-4-5-7-17(16)23)27-20-10-21(26-13-25-20)33-15-8-14(18(28)9-15)12-32-34(24,29)30/h4-7,10,13-15,18-19,22,28H,8-9,11-12H2,1-3H3,(H2,24,29,30)(H,25,26,27)/t14-,15+,18-,19+,22-/m0/s1
Standard InChI Key: XMBZSAUNNLKOMC-YVYVQPTCSA-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: 492.60 | Molecular Weight (Monoisotopic): 492.2043 | AlogP: 2.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 145.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 5.55 | CX LogP: 1.77 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: 0.34 |
References
| 1. (2008) Heteroaryl compounds useful as inhibitors of E1 activating enzymes, |
| 2. (2013) Inhibitors of nedd8-activating enzyme, |
Source
Source(1):