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ID: ALA119235
Max Phase: Preclinical
Molecular Formula: C15H14N3O8P
Molecular Weight: 395.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)(O)O)c(C=O)c1O
Standard InChI: InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+
Standard InChI Key: NPBWMMRUXMTIRC-ISLYRVAYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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HEK293 (82097 Activities)
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SH-SY5Y (11521 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
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YWHAZ Tchem 14-3-3 protein zeta/delta (53 Activities)
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YWHAG Tchem 14-3-3 protein gamma (58 Activities)
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Associated Targets(non-human)
P2rx1 P2X purinoceptor 1 (52 Activities)
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P2rx2 P2X purinoceptor 2 (106 Activities)
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P2rx3 P2X purinoceptor 3 (632 Activities)
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P2RY1 P2Y purinoceptor 1 (470 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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P2rx1 P2X purinoceptor 1 (68 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: 395.26 | Molecular Weight (Monoisotopic): 395.0519 | AlogP: 2.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 178.97 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.57 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: -4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: 0.19 |
References
| 1. Kim YC, Brown SG, Harden TK, Boyer JL, Dubyak G, King BF, Burnstock G, Jacobson KA.. (2001) Structure-activity relationships of pyridoxal phosphate derivatives as potent and selective antagonists of P2X1 receptors., 44 (3): [PMID:11462975] [10.1021/jm9904203] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Jung KY, Cho JH, Lee JS, Kim HJ, Kim YC.. (2013) Synthesis and structure-activity relationships of carboxylic acid derivatives of pyridoxal as P2X receptor antagonists., 21 (9): [PMID:23510563] [10.1016/j.bmc.2013.01.073] |
| 5. Cho JH, Jung KY, Jung Y, Kim MH, Ko H, Park CS, Kim YC.. (2013) Design and synthesis of potent and selective P2X₃ receptor antagonists derived from PPADS as potential pain modulators., 70 [PMID:24246730] [10.1016/j.ejmech.2013.10.026] |
| 6. Gilberg E, Gütschow M, Bajorath J.. (2018) X-ray Structures of Target-Ligand Complexes Containing Compounds with Assay Interference Potential., 61 (3): [PMID:29328660] [10.1021/acs.jmedchem.7b01780] |
| 7. Stevers LM, Sijbesma E, Botta M, MacKintosh C, Obsil T, Landrieu I, Cau Y, Wilson AJ, Karawajczyk A, Eickhoff J, Davis J, Hann M, O'Mahony G, Doveston RG, Brunsveld L, Ottmann C.. (2018) Modulators of 14-3-3 Protein-Protein Interactions., 61 (9): [PMID:28968506] [10.1021/acs.jmedchem.7b00574] |
Source
Source(2):