| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174579
Max Phase: Preclinical
Molecular Formula: C26H23N5O4
Molecular Weight: 469.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)cc1
Standard InChI: InChI=1S/C26H23N5O4/c1-34-22-10-6-18(7-11-22)24-29-26(35-30-24)19-4-8-21(9-5-19)28-25(33)20-13-23(32)31(16-20)15-17-3-2-12-27-14-17/h2-12,14,20H,13,15-16H2,1H3,(H,28,33)
Standard InChI Key: VKUNWVILGUQAHJ-UHFFFAOYSA-N
Associated Targets(Human)
RXFP3 Tchem Relaxin-3 receptor 1 (234 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: 469.50 | Molecular Weight (Monoisotopic): 469.1750 | AlogP: 3.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 4.81 | CX LogP: 3.10 | CX LogD: 3.09 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.84 |
References
| 1. Gay EA, Guan D, Van Voorhies K, Vasukuttan V, Mathews KM, Besheer J, Jin C.. (2022) Discovery and Characterization of the First Nonpeptide Antagonists for the Relaxin-3/RXFP3 System., 65 (11.0): [PMID:35594150] [10.1021/acs.jmedchem.2c00508] |
Source
Source(1):