| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285068
Max Phase: Preclinical
Molecular Formula: C29H33ClN2O3
Molecular Weight: 493.05
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCC2)C1CCCCC1
Standard InChI: InChI=1S/C29H33ClN2O3/c1-18-15-21(29(33)34)16-19(2)28(18)35-17-25(20-7-4-3-5-8-20)27-24-9-6-10-26(24)31-32(27)23-13-11-22(30)12-14-23/h11-16,20,25H,3-10,17H2,1-2H3,(H,33,34)
Standard InChI Key: RRVRCOUCMWEZPB-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: 493.05 | Molecular Weight (Monoisotopic): 492.2180 | AlogP: 7.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.37 | CX Basic pKa: 2.49 | CX LogP: 7.72 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -0.75 |
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):