ID: ALA4863135
PubChem CID: 164624866
Max Phase: Preclinical
Molecular Formula: C44H43N3O13
Molecular Weight: 821.84
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)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/C44H43N3O13/c1-50-32-14-24(30(48)10-8-23-12-35(51-2)42(55-6)36(13-23)52-3)9-11-31(32)57-20-26-19-47(46-45-26)41-28-18-34-33(59-22-60-34)17-27(28)39(40-29(41)21-58-44(40)49)25-15-37(53-4)43(56-7)38(16-25)54-5/h8-19,29,39-41H,20-22H2,1-7H3/b10-8+/t29-,39+,40-,41-/m0/s1
Standard InChI Key: YMMCLVYBXXWFNA-YSTAJFTRSA-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: 821.84 | Molecular Weight (Monoisotopic): 821.2796 | AlogP: 6.07 | #Rotatable Bonds: 15 |
| Polar Surface Area: 166.38 | Molecular Species: NEUTRAL | HBA: 16 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 5 | Heavy Atoms: 60 | QED Weighted: 0.07 | Np Likeness Score: 0.18 |
| 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):