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ID: ALA5077022
Max Phase: Preclinical
Molecular Formula: C16H15ClF2N6O
Molecular Weight: 380.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
Standard InChI: InChI=1S/C16H15ClF2N6O/c1-9(3-4-20)23-7-10(2)25-13(16(23)26)5-11(21-25)8-24-14(17)6-12(22-24)15(18)19/h5-7,9,15H,3,8H2,1-2H3/t9-/m0/s1
Standard InChI Key: BEBDKSYNJJVZSO-VIFPVBQESA-N
Associated Targets(Human)
Glutamate [NMDA] receptor subunit epsilon 1 112 Activities
Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities
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Glutamate receptor ionotropic, AMPA 2 847 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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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1a (5-HT1a) receptor 14969 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 3a (5-HT3a) receptor 3366 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-1 adrenergic receptor 6630 Activities
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Beta-2 adrenergic receptor 11824 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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Delta opioid receptor 15096 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H3 receptor 10389 Activities
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Histamine H4 receptor 3997 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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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Sigma opioid receptor 6358 Activities
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Sigma intracellular receptor 2 973 Activities
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Dopamine transporter 10535 Activities
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Casein kinase I delta 4546 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Peregrin 2217 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Bromodomain-containing protein 4 13122 Activities
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Associated Targets(non-human)
GABA-A receptor; anion channel 5731 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 |
|---|
Properties
| Molecular Weight: 380.79 | Molecular Weight (Monoisotopic): 380.0964 | AlogP: 3.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.16 | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.58 |
References
| 1. SGC Frankfurt. (2022) Data for DCP probe TP-050, [10.6019/CHEMBL5058641] |
| 2. Sakurai F, Yukawa T, Kina A, Murakami M, Takami K, Morimoto S, Seto M, Kamata M, Yamashita T, Nakashima K, Narita N, Bettini E, Ugolini A, Corsi M, Hasui T.. (2022) Discovery of Pyrazolo[1,5-a]pyrazin-4-ones as Potent and Brain Penetrant GluN2A-Selective Positive Allosteric Modulators Reducing AMPA Receptor Binding Activity., 56 [PMID:35051811] [10.1016/j.bmc.2021.116576] |
| 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):