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ID: ALA2133790
Max Phase: Preclinical
Molecular Formula: C13H10O4
Molecular Weight: 230.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C=C2C(=O)C=CC2=O)ccc1O
Standard InChI: InChI=1S/C13H10O4/c1-17-13-7-8(2-3-12(13)16)6-9-10(14)4-5-11(9)15/h2-7,16H,1H3
Standard InChI Key: ANRJXDLUSYOZDU-UHFFFAOYSA-N
Associated Targets(Human)
Glutaminase kidney isoform, mitochondrial 16997 Activities
Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Paired box protein Pax-8 1910 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Aberrant vpr protein 14595 Activities
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Putative uncharacterized protein 6616 Activities
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Sarcoma-180 387 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: 230.22 | Molecular Weight (Monoisotopic): 230.0579 | AlogP: 1.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.99 | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: 0.62 |
References
| 1. PubChem BioAssay data set, |
| 2. Inayama S, Mamoto K, Shibata T, Hirose T.. (1976) Structure and antitumor activity relationship of 2-arylidene-4-cyclopentene-1, 3-diones and 2-arylideneindan-1, 3-diones., 19 (3): [PMID:1255669] [10.1021/jm00225a022] |
Source
Source(2):