| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276371
Max Phase: Preclinical
Molecular Formula: C29H32ClFN6O
Molecular Weight: 535.07
Associated Items:
Representations
Canonical SMILES: Fc1cc(-c2nnn[nH]2)ccc1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCCCC2)C1CCCCC1
Standard InChI: InChI=1S/C29H32ClFN6O/c30-21-12-14-22(15-13-21)37-28(23-9-5-2-6-10-26(23)34-37)24(19-7-3-1-4-8-19)18-38-27-16-11-20(17-25(27)31)29-32-35-36-33-29/h11-17,19,24H,1-10,18H2,(H,32,33,35,36)
Standard InChI Key: OXFHRXONCCIGSO-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: 535.07 | Molecular Weight (Monoisotopic): 534.2310 | AlogP: 6.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.51 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.29 | CX Basic pKa: 2.49 | CX LogP: 7.35 | CX LogD: 5.89 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -1.52 |
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):