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ID: ALA1428889
Max Phase: Preclinical
Molecular Formula: C21H21N3O3S
Molecular Weight: 395.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(OCc2ccco2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
Standard InChI: InChI=1S/C21H21N3O3S/c1-4-16-23-17-14-8-12-10-27-21(2,3)9-15(12)22-20(14)28-18(17)19(24-16)26-11-13-6-5-7-25-13/h5-8H,4,9-11H2,1-3H3
Standard InChI Key: OLNQFOYMYUKHET-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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MAP kinase ERK2 25055 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Neuropeptide S receptor 15785 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 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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Glucagon-like peptide 1 receptor 111429 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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Parathyroid hormone receptor 47172 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 395.48 | Molecular Weight (Monoisotopic): 395.1304 | AlogP: 4.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.07 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):