| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202635
Max Phase: Preclinical
Molecular Formula: C28H28F2N6O3
Molecular Weight: 534.57
Associated Items:
Representations
Canonical SMILES: CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CC[C@@H](c3ncc(F)cc3F)C2)c1O
Standard InChI: InChI=1S/C28H28F2N6O3/c1-4-16-7-6-8-17(5-2)24(16)36-25(21-10-11-34(3)33-21)32-26(37)22(28(36)39)27(38)35-12-9-18(15-35)23-20(30)13-19(29)14-31-23/h6-8,10-11,13-14,18,39H,4-5,9,12,15H2,1-3H3/t18-/m1/s1
Standard InChI Key: ULJBOAPUPRQLMW-GOSISDBHSA-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: 534.57 | Molecular Weight (Monoisotopic): 534.2191 | AlogP: 3.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.14 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.50 | CX Basic pKa: 1.04 | CX LogP: 4.21 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.40 | Np Likeness Score: -1.37 |
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):