ID: ALA4846608
PubChem CID: 164608729
Max Phase: Preclinical
Molecular Formula: C43H42N4O10
Molecular Weight: 774.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc(N(C)C)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/C43H42N4O10/c1-46(2)28-11-7-24(8-12-28)9-13-32(48)25-10-14-33(34(15-25)50-3)54-21-27-20-47(45-44-27)41-30-19-36-35(56-23-57-36)18-29(30)39(40-31(41)22-55-43(40)49)26-16-37(51-4)42(53-6)38(17-26)52-5/h7-20,31,39-41H,21-23H2,1-6H3/b13-9+/t31-,39+,40-,41-/m0/s1
Standard InChI Key: DZXRASYYGQNCJV-VSZLPSTESA-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 |
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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: 774.83 | Molecular Weight (Monoisotopic): 774.2901 | AlogP: 6.11 | #Rotatable Bonds: 13 |
| Polar Surface Area: 141.93 | Molecular Species: NEUTRAL | HBA: 14 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.73 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 5 | Heavy Atoms: 57 | QED Weighted: 0.08 | Np Likeness Score: 0.03 |
| 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):