| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4535367
Max Phase: Preclinical
Molecular Formula: C29H28F4N2O7
Molecular Weight: 592.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Cn1cc(F)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c1=O)=C\CC[C@@]1(C)O[C@@H]21
Standard InChI: InChI=1S/C29H28F4N2O7/c1-16-20-10-7-18(4-3-11-28(2)24(42-28)23(20)41-26(16)38)15-40-22(36)14-34-13-21(30)25(37)35(27(34)39)12-17-5-8-19(9-6-17)29(31,32)33/h4-6,8-9,13,20,23-24H,1,3,7,10-12,14-15H2,2H3/b18-4+/t20-,23-,24-,28+/m0/s1
Standard InChI Key: ZNQPEKZCMNHWNW-QJTHHPEESA-N
Associated Targets(Human)
Bel7402/5-FU 373 Activities
Bel-7402 4577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
NIH3T3 5395 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 |
|---|
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: 592.54 | Molecular Weight (Monoisotopic): 592.1833 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.13 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.17 | Np Likeness Score: 0.74 |
References
| 1. Ding Y, Li S, Ge W, Liu Z, Zhang X, Wang M, Chen T, Chen Y, Zhang Q.. (2019) Design and synthesis of parthenolide and 5-fluorouracil conjugates as potential anticancer agents against drug resistant hepatocellular carcinoma., 183 [PMID:31553932] [10.1016/j.ejmech.2019.111706] |
Source
Source(1):