| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208579
Max Phase: Preclinical
Molecular Formula: C27H29F7N2O6S
Molecular Weight: 642.59
Associated Items:
Representations
Canonical SMILES: COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1CC[C@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
Standard InChI: InChI=1S/C27H29F7N2O6S/c1-27(26(39)40)9-7-15(8-10-27)42-22-12-17(21(41-2)13-19(22)29)25(38)36-20-6-4-16(20)24(37)35-14-3-5-18(28)23(11-14)43(30,31,32,33)34/h3,5,11-13,15-16,20H,4,6-10H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t15-,16-,20+,27+/m1/s1
Standard InChI Key: WGUCIHNDYLLOPM-IHYUACSLSA-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: 642.59 | Molecular Weight (Monoisotopic): 642.1635 | AlogP: 7.19 | #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: 5.99 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.25 | Np Likeness Score: -0.23 |
References
| 1. Sabnis RW.. (2022) Novel RXFP1Modulators for Treating Heart Failure., 13 (8.0): [PMID:35978692] [10.1021/acsmedchemlett.2c00321] |
Source
Source(1):