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ID: ALA4877536
Max Phase: Preclinical
Molecular Formula: C33H33N3O8
Molecular Weight: 599.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc(OCc2cn([C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)cc1
Standard InChI: InChI=1S/C33H33N3O8/c1-5-18-6-8-21(9-7-18)41-15-20-14-36(35-34-20)31-23-13-26-25(43-17-44-26)12-22(23)29(30-24(31)16-42-33(30)37)19-10-27(38-2)32(40-4)28(11-19)39-3/h6-14,24,29-31H,5,15-17H2,1-4H3/t24-,29+,30-,31-/m0/s1
Standard InChI Key: XOQQTIWXPWPRMK-ONEAYSBLSA-N
Associated Targets(Human)
NCI-H1993 343 Activities
MKN-45 2102 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
B16 5829 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 599.64 | Molecular Weight (Monoisotopic): 599.2268 | AlogP: 4.70 | #Rotatable Bonds: 9 |
| Polar Surface Area: 112.39 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: 0.09 |
References
| 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
Source(1):