ID: ALA2058180
Chembl Id: CHEMBL2058180
PubChem CID: 70684234
Max Phase: Preclinical
Molecular Formula: C31H33NO8
Molecular Weight: 547.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)C(O)C(C(=O)NOCC2CC2)C3c2ccccc2)cc1
Standard InChI: InChI=1S/C31H33NO8/c1-36-21-13-11-20(12-14-21)31-26(19-7-5-4-6-8-19)25(29(34)32-39-17-18-9-10-18)28(33)30(31,35)27-23(38-3)15-22(37-2)16-24(27)40-31/h4-8,11-16,18,25-26,28,33,35H,9-10,17H2,1-3H3,(H,32,34)
Standard InChI Key: VTPOYRYYQYJPIX-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: 547.60 | Molecular Weight (Monoisotopic): 547.2206 | AlogP: 3.42 | #Rotatable Bonds: 9 |
| 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: 6.67 | CX Basic pKa: ┄ | CX LogP: 3.10 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: 1.09 |
| 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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