| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4637158
Max Phase: Preclinical
Molecular Formula: C28H23F3N4O2
Molecular Weight: 504.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccc(C34CCNCC3C4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
Standard InChI: InChI=1S/C28H23F3N4O2/c29-28(30,31)22-7-3-18(4-8-22)25-16-35(34-33-25)24-12-19(11-20(13-24)26(36)37)17-1-5-21(6-2-17)27-9-10-32-15-23(27)14-27/h1-8,11-13,16,23,32H,9-10,14-15H2,(H,36,37)
Standard InChI Key: DPNFGEIZRQGOMX-UHFFFAOYSA-N
Associated Targets(Human)
Delta opioid receptor 15096 Activities
Purinergic receptor P2Y14 692 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
P2Y purinoceptor 14 107 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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: 504.51 | Molecular Weight (Monoisotopic): 504.1773 | AlogP: 5.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 10.07 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -0.68 |
References
| 1. 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):