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ID: ALA1720389
Max Phase: Preclinical
Molecular Formula: C25H25NO2S
Molecular Weight: 403.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)cc1
Standard InChI: InChI=1S/C25H25NO2S/c1-26(2)16-17-28-21-14-8-18(9-15-21)24-22-6-4-5-7-23(22)29-25(24)19-10-12-20(27-3)13-11-19/h4-15H,16-17H2,1-3H3
Standard InChI Key: IHDTVQWTNDELLP-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Integrin alpha-4 295 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Melanocortin receptor 4 10016 Activities
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Geminin 128009 Activities
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Opioid receptors; mu & delta 1530 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 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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Paired box protein Pax-8 1910 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Associated Targets(non-human)
INS1 2867 Activities
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Multidrug resistance protein CDR2 47 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: 403.55 | Molecular Weight (Monoisotopic): 403.1606 | AlogP: 6.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.76 | CX LogP: 5.84 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -0.81 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):