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ID: ALA5279730
Max Phase: Preclinical
Molecular Formula: C10H5ClF3NO3
Molecular Weight: 279.60
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
Standard InChI: InChI=1S/C10H5ClF3NO3/c11-6-1-2-8-5(3-6)4-7(15(16)17)9(18-8)10(12,13)14/h1-4,9H
Standard InChI Key: MZKIMVRXOFRAQO-UHFFFAOYSA-N
Associated Targets(Human)
Pyrimidinergic receptor P2Y6 717 Activities
Dopamine D3 receptor 14368 Activities
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Dopamine D5 receptor 1597 Activities
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Associated Targets(non-human)
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: 279.60 | Molecular Weight (Monoisotopic): 278.9910 | AlogP: 3.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -0.63 |
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):