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ID: ALA1421574
Max Phase: Preclinical
Molecular Formula: C11H8ClN3O3S
Molecular Weight: 297.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C11H8ClN3O3S/c12-8-3-1-7(2-4-8)5-9(16)14-11-13-6-10(19-11)15(17)18/h1-4,6H,5H2,(H,13,14,16)
Standard InChI Key: SUDKDBNLSGILSB-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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MCOLN3 protein 319 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Cellular tumor antigen p53 48468 Activities
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HEK293 82097 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Geminin 128009 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Calpain 2 1172 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Ion channel NompC 277 Activities
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Plasmodium falciparum 966862 Activities
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Giardia 1682 Activities
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Luciferin 4-monooxygenase 66902 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: 297.72 | Molecular Weight (Monoisotopic): 296.9975 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.59 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -2.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):