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ID: ALA3198254
Max Phase: Preclinical
Molecular Formula: C14H14F2N2O3S
Molecular Weight: 328.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(C(=O)/N=c2\sccn2C)ccc1OC(F)F
Standard InChI: InChI=1S/C14H14F2N2O3S/c1-3-20-11-8-9(4-5-10(11)21-13(15)16)12(19)17-14-18(2)6-7-22-14/h4-8,13H,3H2,1-2H3/b17-14-
Standard InChI Key: COAJHNWEDVULFV-VKAVYKQESA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 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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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 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: 328.34 | Molecular Weight (Monoisotopic): 328.0693 | AlogP: 2.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.46 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -2.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):