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ID: ALA4455037
Max Phase: Preclinical
Molecular Formula: C27H22F3NO2
Molecular Weight: 449.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(C#Cc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
Standard InChI: InChI=1S/C27H22F3NO2/c28-27(29,30)25-9-3-18(4-10-25)1-2-19-15-23(17-24(16-19)26(32)33)21-7-5-20(6-8-21)22-11-13-31-14-12-22/h3-10,15-17,22,31H,11-14H2,(H,32,33)
Standard InChI Key: UXIJZHONMIGNSS-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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Associated Targets(non-human)
SIGMAR1 Sigma-1 receptor (3326 Activities)
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Tmem97 Sigma intracellular receptor 2 (922 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: 449.47 | Molecular Weight (Monoisotopic): 449.1603 | AlogP: 5.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.87 | CX Basic pKa: 10.07 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -0.54 |
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] |
Source
Source(1):