| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206677
Max Phase: Preclinical
Molecular Formula: C28H31N3O6
Molecular Weight: 505.57
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC)c1-n1c(COC2CCC2)nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1O
Standard InChI: InChI=1S/C28H31N3O6/c1-35-21-12-7-13-22(36-2)25(21)31-23(17-37-20-10-6-11-20)29-26(32)24(28(31)34)27(33)30-15-14-19(16-30)18-8-4-3-5-9-18/h3-5,7-9,12-13,19-20,34H,6,10-11,14-17H2,1-2H3/t19-/m0/s1
Standard InChI Key: YKLFHTIKIYLZDM-IBGZPJMESA-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: 505.57 | Molecular Weight (Monoisotopic): 505.2213 | AlogP: 3.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.84 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -0.69 |
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):