ID: ALA3674584
Chembl Id: CHEMBL3674584
PubChem CID: 16089943
Max Phase: Preclinical
Molecular Formula: C41H59BrO13
Molecular Weight: 839.81
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(Br)cc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
Standard InChI: InChI=1S/C41H59BrO13/c1-5-6-7-8-9-10-35(45)54-39-28(22-36(46)49-4)21-32-24-33(26-43)52-37(47)23-30(44)16-19-50-34(27-11-13-29(42)14-12-27)25-31-17-20-51-38(53-31)15-18-40(2,3)41(39,48)55-32/h11-15,18,22,30-34,38-39,43-44,48H,5-10,16-17,19-21,23-26H2,1-4H3/b18-15+,28-22+/t30-,31+,32+,33-,34+,38+,39+,41-/m1/s1
Standard InChI Key: BCIRUCSWOBNJBR-UFRSTVMESA-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: 839.81 | Molecular Weight (Monoisotopic): 838.3139 | AlogP: 5.91 | #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: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 1 | Heavy Atoms: 55 | QED Weighted: 0.08 | Np Likeness Score: 1.27 |
| 1. (2013) Bryostatin analogues, synthetic methods and uses, |
Source(1):
