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ID: ALA1411435
Max Phase: Preclinical
Molecular Formula: C15H12FN3O3S
Molecular Weight: 333.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc(F)cc1
Standard InChI: InChI=1S/C15H12FN3O3S/c16-10-7-5-9(6-8-10)13(21)17-15(23)19-18-14(22)11-3-1-2-4-12(11)20/h1-8,20H,(H,18,22)(H2,17,19,21,23)
Standard InChI Key: UGIXWPMCTBKQBZ-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Lysine-specific demethylase 4A 52245 Activities
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Alkaline phosphatase placental-like 1197 Activities
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NACHT, LRR and PYD domains-containing protein 3 908 Activities
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Intestinal alkaline phosphatase 724 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Streptokinase A 5805 Activities
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Intestinal alkaline phosphatase 419 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Synechocystis sp. PCC 6803 30 Activities
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Fructose-bisphosphate aldolase class 2 38 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: 333.34 | Molecular Weight (Monoisotopic): 333.0583 | AlogP: 1.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.07 | CX Basic pKa: | CX LogP: 3.12 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
| 2. Xiao S, Wei L, Hong Z, Rao L, Ren Y, Wan J, Feng L.. (2019) Design, synthesis and algicides activities of thiourea derivatives as the novel scaffold aldolase inhibitors., 27 (5): [PMID:30711311] [10.1016/j.bmc.2019.01.023] |
Source
Source(2):