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ID: ALA2048623
Max Phase: Preclinical
Molecular Formula: C29H31FO6S
Molecular Weight: 526.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
Standard InChI: InChI=1S/C29H31FO6S/c1-19-14-26(36-24-10-12-37(33,34)13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-35-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)
Standard InChI Key: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Associated Targets(Human)
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
HepG2 (196354 Activities)
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CA2 Tclin Carbonic anhydrase (122 Activities)
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HMGCR Tclin HMG-CoA reductase (2475 Activities)
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F7 Tchem Coagulation factor VII (948 Activities)
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F10 Tclin Coagulation factor X (9693 Activities)
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MMP7 Tchem Matrix metalloproteinase 7 (1073 Activities)
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MMP13 Tchem Matrix metalloproteinase 13 (4133 Activities)
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MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)
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REN Tclin Renin (5251 Activities)
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F2 Tclin Thrombin (11687 Activities)
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ADAM17 Tchem ADAM17 (3550 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1/cyclin B (899 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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PPP3CA Tchem Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform (1831 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)
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XDH Tclin Xanthine dehydrogenase (1038 Activities)
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GABBR1 Tclin GABA-B receptor 1 (184 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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TACR3 Tchem Neurokinin 3 receptor (1696 Activities)
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HEK-293T (167025 Activities)
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U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR1E Tchem Serotonin 1e (5-HT1e) receptor (696 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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DRD5 Tchem Dopamine D5 receptor (1597 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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HRH4 Tchem Histamine H4 receptor (3997 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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TMEM97 Tchem Sigma intracellular receptor 2 (973 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)
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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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DRD4 Tchem Dopamine D4 receptor (7907 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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Associated Targets(non-human)
Ffar1 Free fatty acid receptor 1 (307 Activities)
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PLA2G2A Phospholipase A2 (3 Activities)
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Camk2a Ca2+/calmodulin-dependent protein kinase II (CaM kinase II) (58 Activities)
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Srd5a1 Steroid 5-alpha-reductase (312 Activities)
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Gabrp GABA-A receptor; anion channel (5731 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: Yes | 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: 526.63 | Molecular Weight (Monoisotopic): 526.1825 | AlogP: 5.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 89.90 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.77 | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -0.55 |
References
| 1. Mikami S, Kitamura S, Negoro N, Sasaki S, Suzuki M, Tsujihata Y, Miyazaki T, Ito R, Suzuki N, Miyazaki J, Santou T, Kanzaki N, Funami M, Tanaka T, Yasuma T, Momose Y.. (2012) Discovery of phenylpropanoic acid derivatives containing polar functionalities as potent and orally bioavailable G protein-coupled receptor 40 agonists for the treatment of type 2 diabetes., 55 (8): [PMID:22428944] [10.1021/jm2016123] |
| 2. SGC Frankfurt. (2022) Data for DCP probe TP-051, [10.6019/CHEMBL5058642] |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 4. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(3):