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ID: ALA4876946
Max Phase: Preclinical
Molecular Formula: C35H37N3O8
Molecular Weight: 627.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc(OC(C)(C)c2cn([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/C35H37N3O8/c1-7-19-8-10-21(11-9-19)46-35(2,3)29-16-38(37-36-29)32-23-15-26-25(44-18-45-26)14-22(23)30(31-24(32)17-43-34(31)39)20-12-27(40-4)33(42-6)28(13-20)41-5/h8-16,24,30-32H,7,17-18H2,1-6H3/t24-,30+,31-,32-/m0/s1
Standard InChI Key: FSUHZDDNIPPLOK-BSCAUQEJSA-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: 627.69 | Molecular Weight (Monoisotopic): 627.2581 | AlogP: 5.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 112.39 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.77 | CX LogD: 5.77 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.22 | Np Likeness Score: 0.23 |
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):