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ID: ALA3214630
Max Phase: Preclinical
Molecular Formula: C24H24N4O2S
Molecular Weight: 432.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2C(C)C)cc1
Standard InChI: InChI=1S/C24H24N4O2S/c1-17(2)28-23-11-7-6-10-22(23)26-24(28)25-16-19-8-4-5-9-21(19)27-31(29,30)20-14-12-18(3)13-15-20/h4-17,27H,1-3H3/b25-16+
Standard InChI Key: CVZAIBUDSGPUEU-PCLIKHOPSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 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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Cysteine protease ATG4B 985 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Phospholipase A2 group 1B 720 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 432.55 | Molecular Weight (Monoisotopic): 432.1620 | AlogP: 5.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.61 | CX Basic pKa: 2.38 | CX LogP: 5.82 | CX LogD: 5.64 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):