ID: ALA4862444
Chembl Id: CHEMBL4862444
PubChem CID: 164622579
Max Phase: Preclinical
Molecular Formula: C31H27NO9
Molecular Weight: 557.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc5[nH]ccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Standard InChI: InChI=1S/C31H27NO9/c1-35-24-9-17(10-25(36-2)29(24)37-3)26-18-11-22-23(40-14-39-22)12-19(18)28(20-13-38-31(34)27(20)26)41-30(33)16-4-5-21-15(8-16)6-7-32-21/h4-12,20,26-28,32H,13-14H2,1-3H3/t20-,26+,27-,28-/m0/s1
Standard InChI Key: UCQYJCXQICDTJT-XERNUKRASA-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: Unknown | 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: 557.56 | Molecular Weight (Monoisotopic): 557.1686 | AlogP: 4.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.34 | Np Likeness Score: 1.05 |
| 1. Xiao J, Gao M, Sun Z, Diao Q, Wang P, Gao F.. (2020) Recent advances of podophyllotoxin/epipodophyllotoxin hybrids in anticancer activity, mode of action, and structure-activity relationship: An update (2010-2020)., 208 [PMID:32992133] [10.1016/j.ejmech.2020.112830] |
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