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ID: ALA1613323
Max Phase: Preclinical
Molecular Formula: C24H27N3OS
Molecular Weight: 359.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO.Cc1cc(C)n(CCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1
Standard InChI: InChI=1S/C22H21N3S.C2H6O/c1-16-14-17(2)25(24-16)13-12-22-23-21(15-26-22)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-2-3/h3-11,14-15H,12-13H2,1-2H3;3H,2H2,1H3
Standard InChI Key: IWSLPEXWSRVODY-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Survival motor neuron protein 34246 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Sentrin-specific protease 8 1687 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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Chromobox protein homolog 1 92434 Activities
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Caspase-3 3632 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 359.50 | Molecular Weight (Monoisotopic): 359.1456 | AlogP: 5.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -2.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):