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ID: ALA4454538
Max Phase: Preclinical
Molecular Formula: C27H23F3N4O2
Molecular Weight: 492.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
Standard InChI: InChI=1S/C27H23F3N4O2/c28-27(29,30)23-7-5-20(6-8-23)25-16-34(33-32-25)24-14-21(13-22(15-24)26(35)36)18-3-1-17(2-4-18)19-9-11-31-12-10-19/h1-8,13-16,19,31H,9-12H2,(H,35,36)
Standard InChI Key: UYKRYTABMQHLSV-UHFFFAOYSA-N
Associated Targets(Human)
P2RY14 Tchem Purinergic receptor P2Y14 (692 Activities)
P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)
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P2RY2 Tclin Purinergic receptor P2Y2 (1109 Activities)
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P2RY4 Tchem Pyrimidinergic receptor P2Y4 (598 Activities)
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P2RY11 Tchem Purinergic receptor P2Y11 (134 Activities)
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F2R Tclin Proteinase-activated receptor 1 (1799 Activities)
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P2RY6 Tchem Pyrimidinergic receptor P2Y6 (717 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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P2ry14 P2Y purinoceptor 14 (107 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: 492.50 | Molecular Weight (Monoisotopic): 492.1773 | AlogP: 5.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 10.07 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -1.05 |
References
| 1. Junker A, Balasubramanian R, Ciancetta A, Uliassi E, Kiselev E, Martiriggiano C, Trujillo K, Mtchedlidze G, Birdwell L, Brown KA, Harden TK, Jacobson KA.. (2016) Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists., 59 (13): [PMID:27331270] [10.1021/acs.jmedchem.6b00044] |
| 2. Mufti F, Jung YH, Giancotti LA, Yu J, Chen Z, Phung NB, Jacobson KA, Salvemini D.. (2020) P2Y14 Receptor Antagonists Reverse Chronic Neuropathic Pain in a Mouse Model., 11 (6): [PMID:32551012] [10.1021/acsmedchemlett.0c00115] |
| 3. Jung YH, Yu J, Wen Z, Salmaso V, Karcz TP, Phung NB, Chen Z, Duca S, Bennett JM, Dudas S, Salvemini D, Gao ZG, Cook DN, Jacobson KA.. (2020) Exploration of Alternative Scaffolds for P2Y14 Receptor Antagonists Containing a Biaryl Core., 63 (17): [PMID:32787142] [10.1021/acs.jmedchem.0c00745] |
Source
Source(1):