ID: ALA4859670
PubChem CID: 164613766
Max Phase: Preclinical
Molecular Formula: C43H41N3O12
Molecular Weight: 791.81
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(OC)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)nn3)c(OC)c2)cc1OC
Standard InChI: InChI=1S/C43H41N3O12/c1-49-31-11-8-23(13-33(31)50-2)7-10-30(47)24-9-12-32(34(14-24)51-3)55-20-26-19-46(45-44-26)41-28-18-36-35(57-22-58-36)17-27(28)39(40-29(41)21-56-43(40)48)25-15-37(52-4)42(54-6)38(16-25)53-5/h7-19,29,39-41H,20-22H2,1-6H3/b10-7+/t29-,39+,40-,41-/m0/s1
Standard InChI Key: BZCTVJQXMUCANN-BQEBALJASA-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: 791.81 | Molecular Weight (Monoisotopic): 791.2690 | AlogP: 6.06 | #Rotatable Bonds: 14 |
| Polar Surface Area: 157.15 | Molecular Species: NEUTRAL | HBA: 15 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 5 | Heavy Atoms: 58 | 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):