| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270683
Max Phase: Preclinical
Molecular Formula: C33H33Cl2FN4O6S
Molecular Weight: 703.62
Associated Items:
Representations
Canonical SMILES: Cc1c(Cl)cccc1OCCCC(=O)N1CCCc2c(-c3cnn(Cc4c(F)cc(C(=O)NCCS(=O)(=O)O)cc4Cl)c3)cccc21
Standard InChI: InChI=1S/C33H33Cl2FN4O6S/c1-21-27(34)8-3-10-31(21)46-14-5-11-32(41)40-13-4-7-25-24(6-2-9-30(25)40)23-18-38-39(19-23)20-26-28(35)16-22(17-29(26)36)33(42)37-12-15-47(43,44)45/h2-3,6,8-10,16-19H,4-5,7,11-15,20H2,1H3,(H,37,42)(H,43,44,45)
Standard InChI Key: BHAZYDVKUOVAIP-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: 703.62 | Molecular Weight (Monoisotopic): 702.1482 | AlogP: 6.11 | #Rotatable Bonds: 12 |
| Polar Surface Area: 130.83 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -2.04 | CX Basic pKa: 1.67 | CX LogP: 3.36 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.13 | Np Likeness Score: -1.37 |
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):