ID: ALA2333984
Chembl Id: CHEMBL2333984
Cas Number: 843651-89-8
PubChem CID: 11240088
Max Phase: Preclinical
Molecular Formula: C57H109NO10
Molecular Weight: 968.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C57H109NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(59)58-46-50-54(62)55(63)56(64)57(68-50)66-48-49(67-53(61)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-65-52(60)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50,54-57,62-64H,4-48H2,1-3H3,(H,58,59)/t49-,50-,54-,55+,56-,57+/m1/s1
Standard InChI Key: FQQGDOIXTUYSNI-CJZAMZGJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 968.50 | Molecular Weight (Monoisotopic): 967.8051 | AlogP: 13.83 | #Rotatable Bonds: 50 |
| Polar Surface Area: 160.85 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.22 | CX Basic pKa: ┄ | CX LogP: 16.42 | CX LogD: 16.42 |
| Aromatic Rings: ┄ | Heavy Atoms: 68 | QED Weighted: 0.03 | Np Likeness Score: 0.45 |
| 1. Rohe A, Göllner C, Wichapong K, Erdmann F, Al-Mazaideh GM, Sippl W, Schmidt M.. (2013) Evaluation of potential Myt1 kinase inhibitors by TR-FRET based binding assay., 61 [PMID:22770610] [10.1016/j.ejmech.2012.06.007] |
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