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ID: ALA1589769
Max Phase: Preclinical
Molecular Formula: C15H13N3OS
Molecular Weight: 283.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccn(-c2ccc(NC(=O)c3cccs3)cc2)n1
Standard InChI: InChI=1S/C15H13N3OS/c1-11-8-9-18(17-11)13-6-4-12(5-7-13)16-15(19)14-3-2-10-20-14/h2-10H,1H3,(H,16,19)
Standard InChI Key: PIEHEWSLPWZSNY-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 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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HepG2 196354 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Fibroblast growth factor 22 464 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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Mitochondrial import inner membrane translocase subunit TIM23 781 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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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: 283.36 | Molecular Weight (Monoisotopic): 283.0779 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.48 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -2.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):