| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206759
Max Phase: Preclinical
Molecular Formula: C31H34F4N2O9S
Molecular Weight: 686.68
Associated Items:
Representations
Canonical SMILES: COc1cc(F)c(O[C@H]2CC[C@@](CO)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
Standard InChI: InChI=1S/C31H34F4N2O9S/c1-45-23-14-22(32)24(46-19-7-9-30(15-38,10-8-19)29(41)42)13-21(23)27(39)37-26-17-6-5-16(11-17)25(26)28(40)36-18-3-2-4-20(12-18)47(43,44)31(33,34)35/h2-4,12-14,16-17,19,25-26,38H,5-11,15H2,1H3,(H,36,40)(H,37,39)(H,41,42)/t16-,17+,19-,25-,26+,30+/m0/s1
Standard InChI Key: XRTDFVAGCBNIPJ-OOBICMDTSA-N
Associated Targets(Human)
Relaxin receptor 1 6345 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: 686.68 | Molecular Weight (Monoisotopic): 686.1921 | AlogP: 4.30 | #Rotatable Bonds: 10 |
| Polar Surface Area: 168.33 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.59 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.27 | Np Likeness Score: -0.58 |
References
| 1. Sabnis RW.. (2022) Novel RXFP1Modulators for Treating Heart Failure., 13 (8.0): [PMID:35978692] [10.1021/acsmedchemlett.2c00321] |
Source
Source(1):