| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205562
Max Phase: Preclinical
Molecular Formula: C26H27F2N3O6
Molecular Weight: 515.51
Associated Items:
Representations
Canonical SMILES: CCOCc1nc(=O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c(O)n1-c1c(OC)cccc1OC
Standard InChI: InChI=1S/C26H27F2N3O6/c1-4-37-14-21-29-24(32)22(26(34)31(21)23-19(35-2)6-5-7-20(23)36-3)25(33)30-11-10-15(13-30)17-9-8-16(27)12-18(17)28/h5-9,12,15,34H,4,10-11,13-14H2,1-3H3
Standard InChI Key: YWQZEEMZOHTLDE-UHFFFAOYSA-N
Associated Targets(Human)
Apelin receptor 3301 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 515.51 | Molecular Weight (Monoisotopic): 515.1868 | AlogP: 3.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.12 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.45 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.49 | Np Likeness Score: -1.06 |
References
| 1. Meng W, Pi Z, Brigance R, Rossi KA, Schumacher WA, Bostwick JS, Gargalovic PS, Onorato JM, Luk CE, Generaux CN, Wang T, Wexler RR, Finlay HJ.. (2021) Identification of a Hydroxypyrimidinone Compound (21) as a Potent APJ Receptor Agonist for the Potential Treatment of Heart Failure., 64 (24.0): [PMID:34855405] [10.1021/acs.jmedchem.1c01504] |
Source
Source(1):