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ID: ALA3195688
Max Phase: Preclinical
Molecular Formula: C16H20N4O4S
Molecular Weight: 364.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)nc1
Standard InChI: InChI=1S/C16H20N4O4S/c1-3-20(4-2)25(23,24)14-7-8-16(17-11-14)19-18-10-12-5-6-13(21)9-15(12)22/h5-11,21-22H,3-4H2,1-2H3,(H,17,19)/b18-10+
Standard InChI Key: KZBOZJYUPULZBU-VCHYOVAHSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Arachidonate 12-lipoxygenase 3262 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Nonstructural protein 1 33327 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Latent membrane protein 1 726 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: 364.43 | Molecular Weight (Monoisotopic): 364.1205 | AlogP: 1.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.63 | CX Basic pKa: 3.64 | CX LogP: 2.34 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):