ID: ALA4211397
Chembl Id: CHEMBL4211397
PubChem CID: 49835973
Max Phase: Preclinical
Molecular Formula: C20H23FO5
Molecular Weight: 362.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@H]2F
Standard InChI: InChI=1S/C20H23FO5/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)22)11(17)6-12-19(20,24-12)16(18)21/h8,11-14,16H,4-7H2,1-3H3/t11-,12-,13-,14-,16-,17-,18-,19+,20+/m0/s1
Standard InChI Key: YQVRBZDSASHMKI-FKXGARDLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 362.40 | Molecular Weight (Monoisotopic): 362.1530 | AlogP: 2.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.20 | CX Basic pKa: ┄ | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: 3.14 |
| 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] |
Source(1):
