| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184518
Max Phase: Preclinical
Molecular Formula: C25H20BrN5O3
Molecular Weight: 518.37
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1
Standard InChI: InChI=1S/C25H20BrN5O3/c26-20-7-3-17(4-8-20)23-29-25(34-30-23)18-5-9-21(10-6-18)28-24(33)19-12-22(32)31(15-19)14-16-2-1-11-27-13-16/h1-11,13,19H,12,14-15H2,(H,28,33)
Standard InChI Key: ZISJFXWIFNWFOR-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: 518.37 | Molecular Weight (Monoisotopic): 517.0750 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 4.81 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.97 |
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):