ID: ALA3674583
Chembl Id: CHEMBL3674583
PubChem CID: 11274239
Max Phase: Preclinical
Molecular Formula: C41H60O13
Molecular Weight: 760.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccccc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
Standard InChI: InChI=1S/C41H60O13/c1-5-6-7-8-12-15-35(44)53-39-29(23-36(45)48-4)22-32-25-33(27-42)51-37(46)24-30(43)17-20-49-34(28-13-10-9-11-14-28)26-31-18-21-50-38(52-31)16-19-40(2,3)41(39,47)54-32/h9-11,13-14,16,19,23,30-34,38-39,42-43,47H,5-8,12,15,17-18,20-22,24-27H2,1-4H3/b19-16+,29-23+/t30-,31+,32+,33-,34+,38+,39+,41-/m1/s1
Standard InChI Key: RJQUTQDJLQDJKQ-MTGQEHGPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 760.92 | Molecular Weight (Monoisotopic): 760.4034 | AlogP: 5.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 176.51 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.64 | CX Basic pKa: ┄ | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 1 | Heavy Atoms: 54 | QED Weighted: 0.09 | Np Likeness Score: 1.34 |
| 1. (2013) Bryostatin analogues, synthetic methods and uses, |
Source(1):
