| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270123
Max Phase: Preclinical
Molecular Formula: C28H23ClF3N7O
Molecular Weight: 565.99
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(Cl)ccc1-c1nc2cc(F)c(F)cc2n1CC1CCCCC1)c1ccc(-c2nnn[nH]2)cc1F
Standard InChI: InChI=1S/C28H23ClF3N7O/c29-17-7-9-19(23(11-17)34-28(40)18-8-6-16(10-20(18)30)26-35-37-38-36-26)27-33-24-12-21(31)22(32)13-25(24)39(27)14-15-4-2-1-3-5-15/h6-13,15H,1-5,14H2,(H,34,40)(H,35,36,37,38)
Standard InChI Key: DMDOGVYSJUFPNN-UHFFFAOYSA-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: 565.99 | Molecular Weight (Monoisotopic): 565.1605 | AlogP: 6.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.38 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.56 | CX Basic pKa: 4.43 | CX LogP: 6.20 | CX LogD: 5.43 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -1.81 |
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):