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ID: ALA1362878
Max Phase: Preclinical
Molecular Formula: C14H19N3O2S
Molecular Weight: 293.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C14H19N3O2S/c1-3-4-5-12(18)16-17-14(20)15-13(19)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3,(H,16,18)(H2,15,17,19,20)
Standard InChI Key: ASVYLSLJHPYBNG-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Regulator of G-protein signaling 4 13867 Activities
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Geminin 128009 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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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Citrate synthase, peroxisomal 26 Activities
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Short transient receptor potential channel 4 1615 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 Activities
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Putative uncharacterized protein 6616 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: 293.39 | Molecular Weight (Monoisotopic): 293.1198 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):