ID: ALA4205079
Chembl Id: CHEMBL4205079
PubChem CID: 9799073
Max Phase: Preclinical
Molecular Formula: C20H26O6
Molecular Weight: 362.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1CC[C@@]3(O)[C@@H]2O
Standard InChI: InChI=1S/C20H26O6/c1-9(2)19-13(25-19)14-20(26-14)17(3)6-4-10-11(8-24-15(10)21)12(17)5-7-18(20,23)16(19)22/h9,12-14,16,22-23H,4-8H2,1-3H3/t12-,13-,14-,16-,17-,18+,19-,20+/m0/s1
Standard InChI Key: KBWFZGDZHVRFJZ-GHQAUEFFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 362.42 | Molecular Weight (Monoisotopic): 362.1729 | AlogP: 1.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 91.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.30 | CX Basic pKa: ┄ | CX LogP: 1.24 | CX LogD: 1.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: 3.04 |
| 1. Ning C, Mo L, Chen X, Tu W, Wu J, Hou S, Xu J.. (2018) Triptolide derivatives as potential multifunctional anti-Alzheimer agents: Synthesis and structure-activity relationship studies., 28 (4): [PMID:29366650] [10.1016/j.bmcl.2018.01.019] |
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