| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174194
Max Phase: Preclinical
Molecular Formula: C27H24N4O3
Molecular Weight: 452.51
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1
Standard InChI: InChI=1S/C27H24N4O3/c1-18-7-9-20(10-8-18)25-29-27(34-30-25)21-11-13-23(14-12-21)28-26(33)22-15-24(32)31(17-22)16-19-5-3-2-4-6-19/h2-14,22H,15-17H2,1H3,(H,28,33)
Standard InChI Key: NQHZXTJSTCDDNV-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: 452.51 | Molecular Weight (Monoisotopic): 452.1848 | AlogP: 4.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.82 |
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):