| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4083359
Max Phase: Preclinical
Molecular Formula: C26H31NO4
Molecular Weight: 421.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCC(c3ccccc3)CC1)=C\CC[C@@]1(C)O[C@@H]21
Standard InChI: InChI=1S/C26H31NO4/c1-17-21-11-10-20(9-6-14-26(2)23(31-26)22(21)30-25(17)29)24(28)27-15-12-19(13-16-27)18-7-4-3-5-8-18/h3-5,7-9,19,21-23H,1,6,10-16H2,2H3/b20-9+/t21-,22-,23-,26+/m0/s1
Standard InChI Key: YNZTZRMRBKZFGV-DKQNMDDYSA-N
Associated Targets(Human)
KG-1a 249 Activities
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 421.54 | Molecular Weight (Monoisotopic): 421.2253 | AlogP: 4.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.31 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: 1.51 |
References
| 1. Yang Z, Kuang B, Kang N, Ding Y, Ge W, Lian L, Gao Y, Wei Y, Chen Y, Zhang Q.. (2017) Synthesis and anti-acute myeloid leukemia activity of C-14 modified parthenolide derivatives., 127 [PMID:28068601] [10.1016/j.ejmech.2016.12.044] |
Source
Source(1):