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ID: ALA1702298
Max Phase: Preclinical
Molecular Formula: C26H25NOS
Molecular Weight: 399.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)cc1
Standard InChI: InChI=1S/C26H25NOS/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2
Standard InChI Key: ZLJCFEHKTHXYOP-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Integrin alpha-4 295 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 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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Opioid receptors; mu & delta 1530 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 399.56 | Molecular Weight (Monoisotopic): 399.1657 | AlogP: 6.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.94 | CX LogP: 6.41 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):