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ID: ALA1712325
Max Phase: Preclinical
Molecular Formula: C11H11FN2OS2
Molecular Weight: 270.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSC1=NCCS1)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C11H11FN2OS2/c12-8-1-3-9(4-2-8)14-10(15)7-17-11-13-5-6-16-11/h1-4H,5-7H2,(H,14,15)
Standard InChI Key: VKYCIFXDUIDZHB-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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
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Properties
| Molecular Weight: 270.35 | Molecular Weight (Monoisotopic): 270.0297 | AlogP: 2.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 3.32 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.92 | Np Likeness Score: -2.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):