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ID: ALA589313
Max Phase: Preclinical
Molecular Formula: C17H15N3O3S
Molecular Weight: 341.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NNC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C17H15N3O3S/c18-19-17(21)15-10-12-6-4-5-7-13(12)11-16(15)20-24(22,23)14-8-2-1-3-9-14/h1-11,20H,18H2,(H,19,21)
Standard InChI Key: NBSWNEYEAADJGQ-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Eyes absent homolog 2 5884 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Associated Targets(non-human)
LL-diaminopimelate aminotransferase, chloroplastic 120 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Salmonella typhimurium 15756 Activities
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Staphylococcus aureus 210822 Activities
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Carnobacterium divergens 65 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 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: 341.39 | Molecular Weight (Monoisotopic): 341.0834 | AlogP: 2.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.29 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.79 | CX Basic pKa: 2.47 | CX LogP: 2.00 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: -1.48 |
References
| 1. Fan C, Clay MD, Deyholos MK, Vederas JC.. (2010) Exploration of inhibitors for diaminopimelate aminotransferase., 18 (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001] |
| 2. PubChem BioAssay data set, |
Source
Source(2):