ID: ALA4877414
PubChem CID: 164627276
Max Phase: Preclinical
Molecular Formula: C39H35FN2O8
Molecular Weight: 678.71
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc2c(c1)cc(/C=N/[C@@H]1c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]31)OCO4)n2Cc1ccccc1F
Standard InChI: InChI=1S/C39H35FN2O8/c1-44-25-9-10-30-22(12-25)11-24(42(30)18-21-7-5-6-8-29(21)40)17-41-37-27-16-32-31(49-20-50-32)15-26(27)35(36-28(37)19-48-39(36)43)23-13-33(45-2)38(47-4)34(14-23)46-3/h5-17,28,35-37H,18-20H2,1-4H3/b41-17+/t28-,35+,36-,37+/m0/s1
Standard InChI Key: ZBKBNQXBWVGUJG-YEJLVUHTSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 678.71 | Molecular Weight (Monoisotopic): 678.2377 | AlogP: 6.69 | #Rotatable Bonds: 9 |
| Polar Surface Area: 98.97 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.30 | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.13 | Np Likeness Score: 0.04 |
| 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):