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ID: ALA5274312
Max Phase: Preclinical
Molecular Formula: C18H20F3NO3Si
Molecular Weight: 383.44
Associated Items:
Representations
Canonical SMILES: CC[Si](C#Cc1cccc2c1OC(C(F)(F)F)C([N+](=O)[O-])=C2)(CC)CC
Standard InChI: InChI=1S/C18H20F3NO3Si/c1-4-26(5-2,6-3)11-10-13-8-7-9-14-12-15(22(23)24)17(18(19,20)21)25-16(13)14/h7-9,12,17H,4-6H2,1-3H3
Standard InChI Key: IHIRLDQLFPQTJC-UHFFFAOYSA-N
Associated Targets(Human)
P2RY6 Tchem Pyrimidinergic receptor P2Y6 (717 Activities)
P2RY2 Tclin Purinergic receptor P2Y2 (1109 Activities)
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P2RY4 Tchem Pyrimidinergic receptor P2Y4 (598 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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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HEK293 (82097 Activities)
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Associated Targets(non-human)
P2RY1 P2Y purinoceptor 1 (470 Activities)
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P2ry6 P2Y purinoceptor 6 (14 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 383.44 | Molecular Weight (Monoisotopic): 383.1165 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Jung YH, Shah Q, Lewicki SA, Pramanik A, Gopinatth V, Pelletier J, Sévigny J, Iqbal J, Jacobson KA.. (2022) Synthesis and pharmacological characterization of multiply substituted 2H-chromene derivatives as P2Y6 receptor antagonists., 75 [PMID:36089113] [10.1016/j.bmcl.2022.128981] |
Source
Source(1):