| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4077129
Max Phase: Preclinical
Molecular Formula: C22H26O4
Molecular Weight: 354.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(COCc1ccccc1)=C\CC[C@@]1(C)O[C@@H]21
Standard InChI: InChI=1S/C22H26O4/c1-15-18-11-10-17(14-24-13-16-7-4-3-5-8-16)9-6-12-22(2)20(26-22)19(18)25-21(15)23/h3-5,7-9,18-20H,1,6,10-14H2,2H3/b17-9+/t18-,19-,20-,22+/m0/s1
Standard InChI Key: NHLGMBLHBDHDRU-NGWYOTLMSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 354.45 | Molecular Weight (Monoisotopic): 354.1831 | AlogP: 3.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: 2.28 |
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):