| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197766
Max Phase: Preclinical
Molecular Formula: C29H34Cl2N4O3
Molecular Weight: 557.52
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(O)c(C(=O)N2CCN(Cc3cccc(Cl)c3Cl)CC2)c(O)c1N(CC)c1ccccc1
Standard InChI: InChI=1S/C29H34Cl2N4O3/c1-3-5-14-23-26(35(4-2)21-11-7-6-8-12-21)27(36)24(28(37)32-23)29(38)34-17-15-33(16-18-34)19-20-10-9-13-22(30)25(20)31/h6-13H,3-5,14-19H2,1-2H3,(H2,32,36,37)
Standard InChI Key: RCQJRGFZMQKIQZ-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: 557.52 | Molecular Weight (Monoisotopic): 556.2008 | AlogP: 6.26 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.14 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.75 | CX Basic pKa: 5.04 | CX LogP: 7.51 | CX LogD: 6.49 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.22 |
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):