ID: ALA4206513
Chembl Id: CHEMBL4206513
PubChem CID: 145977654
Max Phase: Preclinical
Molecular Formula: C33H43NO7
Molecular Weight: 565.71
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]2OC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
Standard InChI: InChI=1S/C33H43NO7/c1-16(2)31-22(40-31)23-33(41-23)29(5)7-6-18-19(12-37-24(18)35)20(29)8-21-32(33,39-21)25(31)38-26(36)34-30-11-17-9-27(3,14-30)13-28(4,10-17)15-30/h16-17,20-23,25H,6-15H2,1-5H3,(H,34,36)/t17?,20-,21-,22-,23-,25+,27?,28?,29-,30?,31-,32+,33+/m0/s1
Standard InChI Key: MNHDAVWGFDEPRT-AJINPDBNSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 565.71 | Molecular Weight (Monoisotopic): 565.3040 | AlogP: 4.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.17 | CX Basic pKa: ┄ | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 41 | QED Weighted: 0.39 | Np Likeness Score: 1.94 |
| 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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