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ID: ALA1701004
Max Phase: Preclinical
Molecular Formula: C24H23NOS
Molecular Weight: 373.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc(-c2c(-c3ccccc3)sc3ccccc23)cc1
Standard InChI: InChI=1S/C24H23NOS/c1-25(2)16-17-26-20-14-12-18(13-15-20)23-21-10-6-7-11-22(21)27-24(23)19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3
Standard InChI Key: HQDXGLXETMQWFK-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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Hepatocyte nuclear factor 4-alpha 301 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Perilipin-1 234 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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Associated Targets(non-human)
INS1 2867 Activities
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T-complex protein 1 subunit beta 5007 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Aberrant vpr protein 14595 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: 373.52 | Molecular Weight (Monoisotopic): 373.1500 | AlogP: 6.18 | #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: 8.76 | CX LogP: 6.00 | CX LogD: 4.63 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):