| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179696
Max Phase: Preclinical
Molecular Formula: C31H34F4N2O8S
Molecular Weight: 670.68
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)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
Standard InChI: InChI=1S/C31H34F4N2O8S/c1-30(29(40)41)10-8-19(9-11-30)45-24-14-21(23(44-2)15-22(24)32)27(38)37-26-17-7-6-16(12-17)25(26)28(39)36-18-4-3-5-20(13-18)46(42,43)31(33,34)35/h3-5,13-17,19,25-26H,6-12H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t16-,17+,19-,25+,26-,30+/m1/s1
Standard InChI Key: CAMWINOYCFVBTD-MPLMQSIWSA-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: 670.68 | Molecular Weight (Monoisotopic): 670.1972 | AlogP: 5.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 148.10 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 5.76 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.30 | Np Likeness Score: -0.54 |
References
| 1. Sabnis RW.. (2022) Novel RXFP1Modulators for Treating Heart Failure., 13 (8.0): [PMID:35978692] [10.1021/acsmedchemlett.2c00321] |
Source
Source(1):