| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BYROSTATIN 1
ID: ALA223661
Max Phase: Preclinical
Molecular Formula: C47H68O16
Molecular Weight: 889.05
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Byrostatin 1
Synonyms from Alternative Forms(1):
Canonical SMILES: CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](C(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
Standard InChI: InChI=1S/C47H68O16/c1-10-11-12-13-14-15-39(51)61-43-31(22-41(53)58-9)21-34-26-38(29(3)49)60-42(54)24-32(50)23-35-25-37(28(2)48)45(6,7)46(55,62-35)27-36-19-30(20-40(52)57-8)18-33(59-36)16-17-44(4,5)47(43,56)63-34/h12-17,20,22,29,32-38,43,49-50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t29-,32-,33+,34+,35-,36+,37-,38-,43+,46+,47-/m1/s1
Standard InChI Key: GVQHWXLUZSJNJI-YZLRBXBPSA-N
Associated Targets(Human)
RAS guanyl-releasing protein 1 22 Activities
Jurkat 10389 Activities
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Associated Targets(non-human)
Rat1 211 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 889.05 | Molecular Weight (Monoisotopic): 888.4507 | AlogP: 4.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 230.88 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.59 | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 0 | Heavy Atoms: 63 | QED Weighted: 0.08 | Np Likeness Score: 1.72 |
References
| 1. Stone JC, Stang SL, Zheng Y, Dower NA, Brenner SE, Baryza JL, Wender PA.. (2004) Synthetic bryostatin analogues activate the RasGRP1 signaling pathway., 47 (26): [PMID:15588099] [10.1021/jm0495069] |
Source
Source(1):