ID: ALA4849883
PubChem CID: 164611628
Max Phase: Preclinical
Molecular Formula: C42H36F3N3O10
Molecular Weight: 799.76
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)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/C42H36F3N3O10/c1-51-32-13-23(30(49)11-7-22-5-9-25(10-6-22)42(43,44)45)8-12-31(32)55-19-26-18-48(47-46-26)39-28-17-34-33(57-21-58-34)16-27(28)37(38-29(39)20-56-41(38)50)24-14-35(52-2)40(54-4)36(15-24)53-3/h5-18,29,37-39H,19-21H2,1-4H3/b11-7+/t29-,37+,38-,39-/m0/s1
Standard InChI Key: IDLIHIKVNWRSNK-TZKFIBNJSA-N
Molfile:
RDKit 2D
60 67 0 0 0 0 0 0 0 0999 V2000
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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: 799.76 | Molecular Weight (Monoisotopic): 799.2353 | AlogP: 7.06 | #Rotatable Bonds: 12 |
| Polar Surface Area: 138.69 | Molecular Species: NEUTRAL | HBA: 13 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.45 | CX LogD: 6.45 |
| Aromatic Rings: 5 | Heavy Atoms: 58 | QED Weighted: 0.07 | Np Likeness Score: 0.00 |
| 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):