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ID: ALA4783529
Max Phase: Preclinical
Molecular Formula: C16H10Cl2F2N4O
Molecular Weight: 383.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CC(F)(F)C1
Standard InChI: InChI=1S/C16H10Cl2F2N4O/c17-10-4-3-9(6-11(10)18)24-13-12(2-1-5-21-13)22-14(24)15(25)23-7-16(19,20)8-23/h1-6H,7-8H2
Standard InChI Key: KQDYNRPFUNNOAV-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4B 2748 Activities
Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 1B 178 Activities
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Phosphodiesterase 1A 251 Activities
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Phosphodiesterase 1C 228 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 3B 312 Activities
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Phosphodiesterase 4C 258 Activities
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Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 6C 123 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 7B 96 Activities
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Phosphodiesterase 8A 260 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 10A 5542 Activities
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Phosphodiesterase 11A 449 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Alpha-1b adrenergic receptor 2912 Activities
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Alpha-1d adrenergic receptor 4171 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Alpha-2b adrenergic receptor 4412 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Protein polybromo-1 712 Activities
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Dopamine D1 receptor 9720 Activities
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Dopamine D2 receptor 23596 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Dopamine D5 receptor 1597 Activities
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Dopamine transporter 10535 Activities
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Delta opioid receptor 15096 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H3 receptor 10389 Activities
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Kappa opioid receptor 16155 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Mu opioid receptor 19785 Activities
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Sigma opioid receptor 6358 Activities
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Sigma intracellular receptor 2 973 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 |
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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: 383.19 | Molecular Weight (Monoisotopic): 382.0200 | AlogP: 3.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.10 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.65 |
References
| 1. Vadukoot AK,Sharma S,Aretz CD,Kumar S,Gautam N,Alnouti Y,Aldrich AL,Heim CE,Kielian T,Hopkins CR. (2020) Synthesis and SAR Studies of 1H-Pyrrolo[2,3-b]pyridine-2-carboxamides as Phosphodiesterase 4B (PDE4B) Inhibitors., 11 (10): [PMID:33062163] [10.1021/acsmedchemlett.9b00369] |
Source
Source(1):