| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217889
Max Phase: Preclinical
Molecular Formula: C26H26O8
Molecular Weight: 466.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)C[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
Standard InChI: InChI=1S/C26H26O8/c1-5-14(27)8-15-16-9-19-20(34-12-33-19)10-17(16)23(24-18(15)11-32-26(24)28)13-6-21(29-2)25(31-4)22(7-13)30-3/h5-7,9-10,15,18,23-24H,1,8,11-12H2,2-4H3/t15-,18+,23+,24-/m0/s1
Standard InChI Key: UXCCSCQRJRDBFI-IWFYKTFHSA-N
Associated Targets(Human)
K562/Adr 229 Activities
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: 466.49 | Molecular Weight (Monoisotopic): 466.1628 | AlogP: 3.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: 1.39 |
References
| 1. Zhang X, Rakesh KP, Shantharam CS, Manukumar HM, Asiri AM, Marwani HM, Qin HL.. (2018) Podophyllotoxin derivatives as an excellent anticancer aspirant for future chemotherapy: A key current imminent needs., 26 (2): [PMID:29269253] [10.1016/j.bmc.2017.11.026] |
Source
Source(1):