| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA465242
Max Phase: Preclinical
Molecular Formula: C30H64N2O2
Molecular Weight: 484.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](N)[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)N
Standard InChI: InChI=1S/C30H64N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h27-30,33-34H,3-26,31-32H2,1-2H3/t27-,28-,29+,30+/m1/s1
Standard InChI Key: SUOKTYFGZNMWLR-XAZDILKDSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 N/Ubiquitin-conjugating enzyme E2 variant 1 12 Activities
Molecule Features
| Natural Product: Yes | 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: 484.85 | Molecular Weight (Monoisotopic): 484.4968 | AlogP: 7.77 | #Rotatable Bonds: 27 |
| Polar Surface Area: 92.50 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.13 | CX LogP: 8.51 | CX LogD: 3.83 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.09 | Np Likeness Score: 0.52 |
References
| 1. Tsukamoto S, Takeuchi T, Rotinsulu H, Mangindaan RE, van Soest RW, Ukai K, Kobayashi H, Namikoshi M, Ohta T, Yokosawa H.. (2008) Leucettamol A: a new inhibitor of Ubc13-Uev1A interaction isolated from a marine sponge, Leucetta aff. microrhaphis., 18 (24): [PMID:19006668] [10.1016/j.bmcl.2008.10.110] |
Source
Source(1):