ID: ALA2058179
Chembl Id: CHEMBL2058179
PubChem CID: 70684233
Max Phase: Preclinical
Molecular Formula: C28H29NO8
Molecular Weight: 507.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CONC(=O)C1C(O)C2(O)c3c(OC)cc(OC)cc3OC2(c2ccc(OC)cc2)C1c1ccccc1
Standard InChI: InChI=1S/C28H29NO8/c1-33-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(31)29-36-4)25(30)27(28,32)24-20(35-3)14-19(34-2)15-21(24)37-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)
Standard InChI Key: KLSIFOJPWJBRFH-UHFFFAOYSA-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: 507.54 | Molecular Weight (Monoisotopic): 507.1893 | AlogP: 2.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.74 | CX Basic pKa: ┄ | CX LogP: 2.32 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: 1.20 |
| 1. Rodrigo CM, Cencic R, Roche SP, Pelletier J, Porco JA.. (2012) Synthesis of rocaglamide hydroxamates and related compounds as eukaryotic translation inhibitors: synthetic and biological studies., 55 (1): [PMID:22128783] [10.1021/jm201263k] |
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