| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198814
Max Phase: Preclinical
Molecular Formula: C30H33F7N2O6S
Molecular Weight: 682.66
Associated Items:
Representations
Canonical SMILES: COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
Standard InChI: InChI=1S/C30H33F7N2O6S/c1-30(29(42)43)9-7-18(8-10-30)45-23-13-19(22(44-2)14-21(23)32)27(40)39-26-16-4-3-15(11-16)25(26)28(41)38-17-5-6-20(31)24(12-17)46(33,34,35,36)37/h5-6,12-16,18,25-26H,3-4,7-11H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t15-,16+,18-,25-,26+,30+/m0/s1
Standard InChI Key: CDRWWKJURUZOFS-VMWYBRDSSA-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: 682.66 | Molecular Weight (Monoisotopic): 682.1948 | AlogP: 7.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.96 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 6.61 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.23 | Np Likeness Score: -0.21 |
References
| 1. Sabnis RW.. (2022) Novel RXFP1Modulators for Treating Heart Failure., 13 (8.0): [PMID:35978692] [10.1021/acsmedchemlett.2c00321] |
Source
Source(1):