| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274061
Max Phase: Preclinical
Molecular Formula: C34H32FN5O3S2
Molecular Weight: 641.79
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(C)(C)c2nnc(SCCOc3ccc(-n4cnc(-c5ccsc5)c4)cc3)n2-c2ccc(F)cc2)cc1OC
Standard InChI: InChI=1S/C34H32FN5O3S2/c1-34(2,24-5-14-30(41-3)31(19-24)42-4)32-37-38-33(40(32)27-8-6-25(35)7-9-27)45-18-16-43-28-12-10-26(11-13-28)39-20-29(36-22-39)23-15-17-44-21-23/h5-15,17,19-22H,16,18H2,1-4H3
Standard InChI Key: MUSMFHQIBSCXSD-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 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: 641.79 | Molecular Weight (Monoisotopic): 641.1931 | AlogP: 7.83 | #Rotatable Bonds: 12 |
| Polar Surface Area: 76.22 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.99 | CX LogP: 7.93 | CX LogD: 7.93 |
| Aromatic Rings: 6 | Heavy Atoms: 45 | QED Weighted: 0.10 | Np Likeness Score: -1.85 |
References
| 1. Xu Y.. (2016) Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases., 59 (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342] |
Source
Source(1):