ID: ALA3674585
Chembl Id: CHEMBL3674585
PubChem CID: 16090916
Max Phase: Preclinical
Molecular Formula: C47H64O13
Molecular Weight: 837.02
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](c3ccc(-c4ccccc4)cc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
Standard InChI: InChI=1S/C47H64O13/c1-5-6-7-8-12-15-41(50)59-45-35(27-42(51)54-4)26-38-29-39(31-48)57-43(52)28-36(49)21-24-55-40(34-18-16-33(17-19-34)32-13-10-9-11-14-32)30-37-22-25-56-44(58-37)20-23-46(2,3)47(45,53)60-38/h9-11,13-14,16-20,23,27,36-40,44-45,48-49,53H,5-8,12,15,21-22,24-26,28-31H2,1-4H3/b23-20+,35-27+/t36-,37+,38+,39-,40+,44+,45+,47-/m1/s1
Standard InChI Key: NQVLLWTYAVEQMO-VGSYVYNBSA-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: 837.02 | Molecular Weight (Monoisotopic): 836.4347 | AlogP: 6.81 | #Rotatable Bonds: 11 |
| 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: 6.83 | CX LogD: 6.83 |
| Aromatic Rings: 2 | Heavy Atoms: 60 | QED Weighted: 0.07 | Np Likeness Score: 1.18 |
| 1. (2013) Bryostatin analogues, synthetic methods and uses, |
Source(1):
