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ID: ALA2135667
Max Phase: Preclinical
Molecular Formula: C24H19F2NO4
Molecular Weight: 423.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2cccc3c(-c4ccc(F)c(F)c4)coc23)cc1OC
Standard InChI: InChI=1S/C24H19F2NO4/c1-29-21-9-6-14(10-22(21)30-2)12-27-24(28)17-5-3-4-16-18(13-31-23(16)17)15-7-8-19(25)20(26)11-15/h3-11,13H,12H2,1-2H3,(H,27,28)
Standard InChI Key: NQCGVHYXVKOEFX-UHFFFAOYSA-N
Associated Targets(Human)
Photoreceptor-specific nuclear receptor 502 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 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: 423.42 | Molecular Weight (Monoisotopic): 423.1282 | AlogP: 5.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):