| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208127
Max Phase: Preclinical
Molecular Formula: C27H25F2N5O5
Molecular Weight: 537.52
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1O
Standard InChI: InChI=1S/C27H25F2N5O5/c1-32-11-10-19(31-32)24-30-25(35)22(27(37)34(24)23-20(38-2)5-4-6-21(23)39-3)26(36)33-12-9-15(14-33)17-8-7-16(28)13-18(17)29/h4-8,10-11,13,15,37H,9,12,14H2,1-3H3
Standard InChI Key: HOVCBVRPPZOQBQ-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: 537.52 | Molecular Weight (Monoisotopic): 537.1824 | AlogP: 3.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.71 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.28 | CX Basic pKa: 1.02 | CX LogP: 2.98 | CX LogD: 1.84 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.40 | Np Likeness Score: -1.31 |
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):