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ID: ALA1424907
Max Phase: Preclinical
Molecular Formula: C15H12N4O4S
Molecular Weight: 344.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H12N4O4S/c20-13(10-5-2-1-3-6-10)16-15(24)18-17-14(21)11-7-4-8-12(9-11)19(22)23/h1-9H,(H,17,21)(H2,16,18,20,24)
Standard InChI Key: UCGRCMUZDPSAQZ-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 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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Beta-lactamase AmpC 62480 Activities
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Streptokinase A 5805 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: 344.35 | Molecular Weight (Monoisotopic): 344.0579 | AlogP: 1.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.67 | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -2.14 |
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):