| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866107
Max Phase: Preclinical
Molecular Formula: C25H17F3N4O2
Molecular Weight: 462.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCC#Cc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
Standard InChI: InChI=1S/C25H17F3N4O2/c26-25(27,28)21-9-7-18(8-10-21)23-15-32(31-30-23)22-13-19(12-20(14-22)24(33)34)17-5-3-16(4-6-17)2-1-11-29/h3-10,12-15H,11,29H2,(H,33,34)
Standard InChI Key: KBZSULDHAUHAJE-UHFFFAOYSA-N
Associated Targets(Human)
Purinergic receptor P2Y14 692 Activities
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 |
|---|
Properties
| Molecular Weight: 462.43 | Molecular Weight (Monoisotopic): 462.1304 | AlogP: 4.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.03 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 8.55 | CX LogP: 3.23 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.14 |
References
| 1. Jung YH, Salmaso V, Wen Z, Bennett JM, Phung NB, Lieberman DI, Gopinatth V, Randle JCR, Chen Z, Salvemini D, Karcz TP, Cook DN, Jacobson KA.. (2021) Structure-Activity Relationship of Heterocyclic P2Y14 Receptor Antagonists: Removal of the Zwitterionic Character with Piperidine Bioisosteres., 64 (8.0): [PMID:33787273] [10.1021/acs.jmedchem.1c00164] |
Source
Source(1):