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ID: ALA502842
Max Phase: Preclinical
Molecular Formula: C17H14O4
Molecular Weight: 282.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2ccccc2)c(=O)oc2cc(O)cc(O)c12
Standard InChI: InChI=1S/C17H14O4/c1-10-13(7-11-5-3-2-4-6-11)17(20)21-15-9-12(18)8-14(19)16(10)15/h2-6,8-9,18-19H,7H2,1H3
Standard InChI Key: UKYMHVBZOSPIOA-UHFFFAOYSA-N
Associated Targets(Human)
Testis-specific serine/threonine-protein kinase 1 2038 Activities
C-C chemokine receptor type 4 2819 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Geminin 128009 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| Natural Product: Yes | 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: 282.30 | Molecular Weight (Monoisotopic): 282.0892 | AlogP: 3.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.40 | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: 0.51 |
References
| 1. Zhang L, Yan Y, Liu Z, Abliz Z, Liu G.. (2009) Identification of peptide substrate and small molecule inhibitors of testis-specific serine/threonine kinase1 (TSSK1) by the developed assays., 52 (14): [PMID:19530700] [10.1021/jm9002846] |
| 2. Li G, Wang D, Sun M, Li G, Hu J, Zhang Y, Yuan Y, Ji H, Chen N, Liu G.. (2010) Discovery and optimization of novel 3-piperazinylcoumarin antagonist of chemokine-like factor 1 with oral antiasthma activity in mice., 53 (4): [PMID:20099827] [10.1021/jm901652p] |
| 3. PubChem BioAssay data set, |
| 4. (2012) Agents and methods for treating ischemic and other diseases, |
Source
Source(3):