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ID: ALA1535724
Max Phase: Preclinical
Molecular Formula: C20H14N4S
Molecular Weight: 342.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccccc1CSc1ccc(-c2nc3ccccc3[nH]2)cn1
Standard InChI: InChI=1S/C20H14N4S/c21-11-14-5-1-2-6-16(14)13-25-19-10-9-15(12-22-19)20-23-17-7-3-4-8-18(17)24-20/h1-10,12H,13H2,(H,23,24)
Standard InChI Key: RTTVIJUSAPNIGU-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 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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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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HepG2 196354 Activities
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Ataxin-2 54410 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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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Methionyl-tRNA synthetase, putative 498 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: 342.43 | Molecular Weight (Monoisotopic): 342.0939 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.26 | CX Basic pKa: 4.94 | CX LogP: 4.77 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):