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ID: ALA4793451
Max Phase: Preclinical
Molecular Formula: C21H32FNO7
Molecular Weight: 429.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)O[C@@H](C)OC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(C(=O)O)[C@@H]21
Standard InChI: InChI=1S/C21H32FNO7/c1-9(2)12-6-5-10(3)7-14(12)30-20(27)29-11(4)28-18(24)16-13-8-15(22)21(23,17(13)16)19(25)26/h9-17H,5-8,23H2,1-4H3,(H,25,26)/t10-,11+,12+,13+,14-,15+,16+,17+,21+/m1/s1
Standard InChI Key: IPAZEPBIOFZFEF-UZEWAWMVSA-N
Associated Targets(Human)
AR Tclin Androgen Receptor (11781 Activities)
AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 Activities)
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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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GRM2 Tchem Metabotropic glutamate receptor 2 (3206 Activities)
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GRM3 Tchem Metabotropic glutamate receptor 3 (732 Activities)
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BDKRB1 Tchem Bradykinin B1 receptor (1859 Activities)
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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
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CCKBR Tclin Cholecystokinin B receptor (3550 Activities)
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CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 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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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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DRD5 Tchem Dopamine D5 receptor (1597 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
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MTNR1A Tclin Melatonin receptor 1A (2519 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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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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TACR2 Tchem Neurokinin 2 receptor (3341 Activities)
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TACR3 Tchem Neurokinin 3 receptor (1696 Activities)
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NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
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NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)
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NTSR1 Tchem Neurotensin receptor 1 (1525 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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OPRL1 Tchem Nociceptin receptor (3823 Activities)
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PTAFR Tchem Platelet activating factor receptor (2575 Activities)
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PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 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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AVPR1B Tclin Vasopressin V1b receptor (1301 Activities)
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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)
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VIPR1 Tchem Vasoactive intestinal polypeptide receptor 1 (1904 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 429.49 | Molecular Weight (Monoisotopic): 429.2163 | AlogP: 2.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.15 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.72 | CX Basic pKa: 8.69 | CX LogP: 0.99 | CX LogD: 0.97 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: 1.04 |
References
| 1. Urabe H,Miyakoshi N,Ohtake N,Nozoe A,Ochi M,Fukasawa M,Kinoshita K,Yamaguchi JI,Marumo T,Hikichi H,Chaki S,Hashihayata T. (2020) Discovery of MGS0274, an ester prodrug of a metabotropic glutamate receptor 2/3 agonist with improved oral bioavailability., 203 [PMID:32698110] [10.1016/j.ejmech.2020.112521] |
Source
Source(1):