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ID: ALA1381097
Max Phase: Preclinical
Molecular Formula: C12H10F2N2O2S
Molecular Weight: 284.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Nc1nc(-c2ccc(F)cc2F)cs1
Standard InChI: InChI=1S/C12H10F2N2O2S/c1-2-18-12(17)16-11-15-10(6-19-11)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3,(H,15,16,17)
Standard InChI Key: XOEDPMNMFYIBRK-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 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: 284.29 | Molecular Weight (Monoisotopic): 284.0431 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 0.54 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.94 | Np Likeness Score: -2.39 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):