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ID: ALA564664
Max Phase: Preclinical
Molecular Formula: C17H13FN2O3S
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccccc2F)o1)OCc1ccccc1
Standard InChI: InChI=1S/C17H13FN2O3S/c18-14-9-5-4-8-13(14)16-19-20-17(23-16)24-11-15(21)22-10-12-6-2-1-3-7-12/h1-9H,10-11H2
Standard InChI Key: HKDBPJQAVBFZOS-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Carboxypeptidase A1 174 Activities
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Carboxypeptidase B 26 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Aberrant vpr protein 14595 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: 344.37 | Molecular Weight (Monoisotopic): 344.0631 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -1.78 |
References
| 1. Fernández D, Avilés FX, Vendrell J.. (2009) A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases., 44 (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034] |
| 2. PubChem BioAssay data set, |
Source
Source(2):