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ID: ALA1526249
Max Phase: Preclinical
Molecular Formula: C14H17N3S
Molecular Weight: 259.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2sc(NN=C3CCCCCC3)nc2c1
Standard InChI: InChI=1S/C14H17N3S/c1-2-4-8-11(7-3-1)16-17-14-15-12-9-5-6-10-13(12)18-14/h5-6,9-10H,1-4,7-8H2,(H,15,17)
Standard InChI Key: SHCZYNHWHJHQTP-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
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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Niemann-Pick C1 protein 18985 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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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Transcriptional regulator ERG 5589 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Nuclear receptor subfamily 0 group B member 1 493 Activities
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Parathyroid hormone receptor 47172 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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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Aberrant vpr protein 14595 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: 259.38 | Molecular Weight (Monoisotopic): 259.1143 | AlogP: 4.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.13 | CX Basic pKa: 5.38 | CX LogP: 4.87 | CX LogD: 4.81 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):