| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA224190
Max Phase: Preclinical
Molecular Formula: C41H66O13
Molecular Weight: 766.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](CC)OC)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
Standard InChI: InChI=1S/C41H66O13/c1-7-9-10-11-12-16-35(43)53-39-27(22-36(44)48-6)21-32-26-34(33(8-2)47-5)52-37(45)24-28(42)23-29-14-13-15-30(50-29)25-31-18-20-49-38(51-31)17-19-40(3,4)41(39,46)54-32/h17,19,22,28-34,38-39,42,46H,7-16,18,20-21,23-26H2,1-6H3/b19-17+,27-22+/t28-,29+,30-,31-,32?,33-,34-,38+,39+,41-/m1/s1
Standard InChI Key: UBVDDFYKQRITLY-QHOLAWBISA-N
Associated Targets(Human)
RAS guanyl-releasing protein 1 22 Activities
Jurkat 10389 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 766.97 | Molecular Weight (Monoisotopic): 766.4503 | AlogP: 5.76 | #Rotatable Bonds: 11 |
| Polar Surface Area: 165.51 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.64 | CX Basic pKa: | CX LogP: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 0 | Heavy Atoms: 54 | QED Weighted: 0.09 | Np Likeness Score: 1.53 |
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):