| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA224229
Max Phase: Preclinical
Molecular Formula: C40H64O13
Molecular Weight: 752.94
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](O)CC)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/C40H64O13/c1-6-8-9-10-11-15-34(43)52-38-26(21-35(44)47-5)20-31-25-33(32(42)7-2)51-36(45)23-27(41)22-28-13-12-14-29(49-28)24-30-17-19-48-37(50-30)16-18-39(3,4)40(38,46)53-31/h16,18,21,27-33,37-38,41-42,46H,6-15,17,19-20,22-25H2,1-5H3/b18-16+,26-21+/t27-,28+,29-,30-,31?,32-,33-,37+,38+,40-/m1/s1
Standard InChI Key: DRMOOWIVCGKXNP-YBRJTKITSA-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 |
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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: 752.94 | Molecular Weight (Monoisotopic): 752.4347 | AlogP: 5.10 | #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: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 0 | Heavy Atoms: 53 | QED Weighted: 0.09 | Np Likeness Score: 1.62 |
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):