| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5169600
Max Phase: Preclinical
Molecular Formula: C27H26N6O3
Molecular Weight: 482.54
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)cc1
Standard InChI: InChI=1S/C27H26N6O3/c1-32(2)23-11-7-19(8-12-23)25-30-27(36-31-25)20-5-9-22(10-6-20)29-26(35)21-14-24(34)33(17-21)16-18-4-3-13-28-15-18/h3-13,15,21H,14,16-17H2,1-2H3,(H,29,35)
Standard InChI Key: FTTLJTRQEIZRLI-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: 482.54 | Molecular Weight (Monoisotopic): 482.2066 | AlogP: 3.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.46 | 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: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.43 | Np Likeness Score: -1.98 |
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):