| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207156
Max Phase: Preclinical
Molecular Formula: C28H33N3O3
Molecular Weight: 459.59
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(CC)c1ccccc1
Standard InChI: InChI=1S/C28H33N3O3/c1-3-5-16-23-25(31(4-2)22-14-10-7-11-15-22)26(32)24(27(33)29-23)28(34)30-18-17-21(19-30)20-12-8-6-9-13-20/h6-15,21H,3-5,16-19H2,1-2H3,(H2,29,32,33)/t21-/m0/s1
Standard InChI Key: DCGXWTWURQHYGC-NRFANRHFSA-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: 459.59 | Molecular Weight (Monoisotopic): 459.2522 | AlogP: 5.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.75 | CX Basic pKa: 0.86 | CX LogP: 6.99 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -0.88 |
References
| 1. Richter JM, Alex Bates J, Gargalovic P, Onorato JM, Generaux C, Wang T, Gordon DA, Wexler RR, Finlay HJ.. (2022) Design and preparation of N-linked hydroxypyridine-based APJ agonists., 73 [PMID:35817293] [10.1016/j.bmcl.2022.128882] |
Source
Source(1):