| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267828
Max Phase: Preclinical
Molecular Formula: C27H30F3N3O4S
Molecular Weight: 549.62
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2nc(N3CCC(OCc4c([C@H]5CCCC[C@@H]5C(F)(F)F)noc4C4CC4)CC3)sc2c1
Standard InChI: InChI=1S/C27H30F3N3O4S/c28-27(29,30)20-4-2-1-3-18(20)23-19(24(37-32-23)15-5-6-15)14-36-17-9-11-33(12-10-17)26-31-21-8-7-16(25(34)35)13-22(21)38-26/h7-8,13,15,17-18,20H,1-6,9-12,14H2,(H,34,35)/t18-,20-/m0/s1
Standard InChI Key: XUGQMKFPSXBJBA-ICSRJNTNSA-N
Associated Targets(Human)
NR1H4 Tclin Bile acid receptor FXR (6228 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: 549.62 | Molecular Weight (Monoisotopic): 549.1909 | AlogP: 6.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.69 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.63 | CX Basic pKa: 2.06 | CX LogP: 5.90 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: -1.14 |
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] |
| 2. 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):