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ID: ALA2392667
Max Phase: Preclinical
Molecular Formula: C21H24F3N3O4
Molecular Weight: 439.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc(C(F)(F)F)n1
Standard InChI: InChI=1S/C21H24F3N3O4/c1-5-27(6-2)20-25-17(21(22,23)24)11-18(26-20)31-12-14-9-7-8-10-15(14)16(13-29-3)19(28)30-4/h7-11,13H,5-6,12H2,1-4H3/b16-13+
Standard InChI Key: AZKARPCNFZHYMZ-DTQAZKPQSA-N
Associated Targets(Human)
HL-60 67320 Activities
A549 127892 Activities
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Associated Targets(non-human)
Tetranychus cinnabarinus 1124 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 439.43 | Molecular Weight (Monoisotopic): 439.1719 | AlogP: 4.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.86 | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.69 |
References
| 1. Chai BS, Liu CL, Li HC, He XM, Luo YM, Huang G, Zhang H, Chang JB.. (2010) Design, synthesis and acaricidal activity of novel strobilurin derivatives containing pyrimidine moieties., 66 (11): [PMID:20681007] [10.1002/ps.1997] |
| 2. Chai B, Wang S, Yu W, Li H, Song C, Xu Y, Liu C, Chang J.. (2013) Synthesis of novel strobilurin-pyrimidine derivatives and their antiproliferative activity against human cancer cell lines., 23 (12): [PMID:23664877] [10.1016/j.bmcl.2013.04.045] |
Source
Source(1):