ID: ALA4854840
Chembl Id: CHEMBL4854840
PubChem CID: 12073723
Max Phase: Preclinical
Molecular Formula: C32H29NO9
Molecular Weight: 571.58
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cc3c[nH]c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Standard InChI: InChI=1S/C32H29NO9/c1-36-25-8-16(9-26(37-2)31(25)38-3)28-19-11-23-24(41-15-40-23)12-20(19)30(21-14-39-32(35)29(21)28)42-27(34)10-17-13-33-22-7-5-4-6-18(17)22/h4-9,11-13,21,28-30,33H,10,14-15H2,1-3H3/t21-,28+,29-,30-/m0/s1
Standard InChI Key: OPEUSVDQNRETAU-MMNYTADISA-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: 571.58 | Molecular Weight (Monoisotopic): 571.1842 | AlogP: 4.68 | #Rotatable Bonds: 7 |
| 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: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.32 | 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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