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ID: ALA204449
Max Phase: Preclinical
Molecular Formula: C18H15FN2O2S
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
Standard InChI: InChI=1S/C18H15FN2O2S/c1-12(16-5-3-11-24-16)21-17(22)15-4-2-10-20-18(15)23-14-8-6-13(19)7-9-14/h2-12H,1H3,(H,21,22)/t12-/m1/s1
Standard InChI Key: LRQBXHMVEXEFBO-GFCCVEGCSA-N
Associated Targets(Human)
PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
PDE3A Tclin Phosphodiesterase 3 (1749 Activities)
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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
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PDE4B Tclin Phosphodiesterase 4B (2748 Activities)
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PDE4C Tclin Phosphodiesterase 4C (258 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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PDE8A Tclin Phosphodiesterase 8A (260 Activities)
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PDE8B Tclin Phosphodiesterase 8B (190 Activities)
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PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
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PDE10A Tclin Phosphodiesterase 10A (5542 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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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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ADRA1A Tclin Adrenergic receptor alpha-1 (948 Activities)
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ADRA2A Tclin Adrenergic receptor alpha-2 (812 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
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AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 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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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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DRD4 Tchem Dopamine D4 receptor (7907 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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GRIA4 Tclin Glutamate receptor ionotropic AMPA (265 Activities)
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GRIK1 Tclin Glutamate receptor ionotropic kainate (68 Activities)
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GRIN1 Tclin Glutamate [NMDA] receptor (933 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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MC4R Tclin Melanocortin receptor 4 (10016 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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SLC5A7 Tchem High-affinity choline transporter (1462 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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CHRNA1 Tclin Acetylcholine receptor; alpha1/beta1/delta/gamma (501 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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PTAFR Tchem Platelet activating factor receptor (2575 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR3A Tclin Serotonin 3 (5-HT3) receptor (617 Activities)
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HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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THRA Tclin Thyroid hormone receptor (146 Activities)
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AVPR1A Tclin Vasopressin V1 receptor (61 Activities)
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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)
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CACNA1B Tclin Voltage-gated N-type calcium channel alpha-1B subunit (743 Activities)
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Associated Targets(non-human)
Cynomolgus monkey (4946 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 |
|---|
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: 342.40 | Molecular Weight (Monoisotopic): 342.0838 | AlogP: 4.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 1.71 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -2.18 |
References
| 1. Chambers RJ, Abrams K, Castleberry TA, Cheng JB, Fisher DA, Kamath AV, Marfat A, Nettleton DO, Pillar JD, Salter ED, Sheils AL, Shirley JT, Turner CR, Umland JP, Lam KT.. (2006) A new chemical tool for exploring the role of the PDE4D isozyme in leukocyte function., 16 (3): [PMID:16263279] [10.1016/j.bmcl.2005.10.026] |
Source
Source(1):