ID: ALA4862367
PubChem CID: 164619955
Max Phase: Preclinical
Molecular Formula: C39H35N3O10S
Molecular Weight: 737.79
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(C(=O)/C=C/c2ccsc2)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/C39H35N3O10S/c1-45-30-11-22(28(43)7-5-21-9-10-53-19-21)6-8-29(30)49-17-24-16-42(41-40-24)37-26-15-32-31(51-20-52-32)14-25(26)35(36-27(37)18-50-39(36)44)23-12-33(46-2)38(48-4)34(13-23)47-3/h5-16,19,27,35-37H,17-18,20H2,1-4H3/b7-5+/t27-,35+,36-,37-/m0/s1
Standard InChI Key: LDNYSNXMZZJMII-BEEFLVJYSA-N
Molfile:
RDKit 2D
55 62 0 0 0 0 0 0 0 0999 V2000
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19.1683 -3.3839 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 |
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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: 737.79 | Molecular Weight (Monoisotopic): 737.2043 | AlogP: 6.10 | #Rotatable Bonds: 12 |
| Polar Surface Area: 138.69 | Molecular Species: NEUTRAL | HBA: 14 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 5 | Heavy Atoms: 53 | QED Weighted: 0.08 | Np Likeness Score: -0.14 |
| 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):