ID: ALA4874808
PubChem CID: 164627613
Max Phase: Preclinical
Molecular Formula: C38H40N4O11
Molecular Weight: 728.75
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(Cc5ccc(NC(=O)OC(C)(C)C)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Standard InChI: InChI=1S/C38H40N4O11/c1-38(2,3)53-37(45)39-22-9-7-20(8-10-22)11-23-16-42(41-40-23)17-31(43)52-34-25-15-28-27(50-19-51-28)14-24(25)32(33-26(34)18-49-36(33)44)21-12-29(46-4)35(48-6)30(13-21)47-5/h7-10,12-16,26,32-34H,11,17-19H2,1-6H3,(H,39,45)/t26-,32+,33-,34-/m0/s1
Standard InChI Key: GCGRQAFSKRWVOG-GYMSUEAGSA-N
Molfile:
RDKit 2D
55 61 0 0 0 0 0 0 0 0999 V2000
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44.3030 -2.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.5002 -2.8103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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45.4218 -8.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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 |
|---|
| 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: 728.75 | Molecular Weight (Monoisotopic): 728.2694 | AlogP: 5.19 | #Rotatable Bonds: 10 |
| Polar Surface Area: 167.79 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.06 | CX Basic pKa: 0.43 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.17 | Np Likeness Score: 0.16 |
| 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):