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ID: ALA1382562
Max Phase: Preclinical
Molecular Formula: C19H18N2OS
Molecular Weight: 322.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C(CC(=O)c2cccs2)C(C#N)C#N)c(C)c1
Standard InChI: InChI=1S/C19H18N2OS/c1-12-7-13(2)19(14(3)8-12)16(15(10-20)11-21)9-17(22)18-5-4-6-23-18/h4-8,15-16H,9H2,1-3H3
Standard InChI Key: WGUXTEJRUXRZSE-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
microRNA 21 64692 Activities
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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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Niemann-Pick C1 protein 18985 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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Vitamin D receptor 26531 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Geminin 128009 Activities
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Hepatocyte nuclear factor 4-alpha 301 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Perilipin-1 234 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Luciferin 4-monooxygenase 66902 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: 322.43 | Molecular Weight (Monoisotopic): 322.1140 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.65 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):