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ID: ALA198468
Max Phase: Preclinical
Molecular Formula: C15H10O8
Molecular Weight: 318.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21
Standard InChI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,15-20H
Standard InChI Key: OMXQTMJPGOSGPN-UHFFFAOYSA-N
Associated Targets(Human)
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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Associated Targets(non-human)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 318.24 | Molecular Weight (Monoisotopic): 318.0376 | AlogP: 1.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 144.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.57 | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: 1.58 |
References
| 1. Bullock AN, Debreczeni JE, Fedorov OY, Nelson A, Marsden BD, Knapp S.. (2005) Structural basis of inhibitor specificity of the human protooncogene proviral insertion site in moloney murine leukemia virus (PIM-1) kinase., 48 (24): [PMID:16302800] [10.1021/jm0504858] |
| 2. PubChem BioAssay data set, |
Source
Source(2):