ID: ALA4846145
PubChem CID: 164608895
Max Phase: Preclinical
Molecular Formula: C40H36N4O10
Molecular Weight: 732.75
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(C(=O)/C=C/c2ccncc2)ccc1OCc1cn([C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
Standard InChI: InChI=1S/C40H36N4O10/c1-47-31-13-23(29(45)7-5-22-9-11-41-12-10-22)6-8-30(31)51-19-25-18-44(43-42-25)38-27-17-33-32(53-21-54-33)16-26(27)36(37-28(38)20-52-40(37)46)24-14-34(48-2)39(50-4)35(15-24)49-3/h5-18,28,36-38H,19-21H2,1-4H3/b7-5+/t28-,36+,37-,38-/m0/s1
Standard InChI Key: FIEFKAVUQSIBIX-CIXZIBSMSA-N
Molfile:
RDKit 2D
56 63 0 0 0 0 0 0 0 0999 V2000
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26.0365 -3.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END| 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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| 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: 732.75 | Molecular Weight (Monoisotopic): 732.2431 | AlogP: 5.44 | #Rotatable Bonds: 12 |
| Polar Surface Area: 151.58 | Molecular Species: NEUTRAL | HBA: 14 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.15 | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.09 | Np Likeness Score: 0.11 |
| 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] |
Source(1):