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ID: ALA1521269
Max Phase: Preclinical
Molecular Formula: C25H23N3O4
Molecular Weight: 429.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)cc1OC
Standard InChI: InChI=1S/C25H23N3O4/c1-16-7-10-18(11-8-16)24-27-28-25(32-24)19-5-4-6-20(15-19)26-23(29)14-17-9-12-21(30-2)22(13-17)31-3/h4-13,15H,14H2,1-3H3,(H,26,29)
Standard InChI Key: UDXAMDACTCRGAO-UHFFFAOYSA-N
Associated Targets(Human)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
LMNA Tbio Prelamin-A/C (36751 Activities)
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microRNA 21 (64692 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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Cruzipain (33337 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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lef Anthrax lethal factor (7585 Activities)
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Plasmodium falciparum (966862 Activities)
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Hepatocyte (2621 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: 429.48 | Molecular Weight (Monoisotopic): 429.1689 | AlogP: 4.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Liao BR, He HB, Yang LL, Gao LX, Chang L, Tang J, Li JY, Li J, Yang F.. (2014) Synthesis and structure-activity relationship of non-phosphorus-based fructose-1,6-bisphosphatase inhibitors: 2,5-Diphenyl-1,3,4-oxadiazoles., 83 [PMID:24946215] [10.1016/j.ejmech.2014.06.011] |
| 4. Kerru N, Singh-Pillay A, Awolade P, Singh P.. (2018) Current anti-diabetic agents and their molecular targets: A review., 152 [PMID:29751237] [10.1016/j.ejmech.2018.04.061] |
| 5. Kaur R, Dahiya L, Kumar M.. (2017) Fructose-1,6-bisphosphatase inhibitors: A new valid approach for management of type 2 diabetes mellitus., 141 [PMID:29055870] [10.1016/j.ejmech.2017.09.029] |
Source
Source(2):