| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268840
Max Phase: Preclinical
Molecular Formula: C20H18Cl2N2O5S
Molecular Weight: 469.35
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)ccc2oc(C(=O)O)cc12
Standard InChI: InChI=1S/C20H18Cl2N2O5S/c1-12-13-11-18(20(25)26)29-17(13)6-5-16(12)23-7-9-24(10-8-23)30(27,28)19-14(21)3-2-4-15(19)22/h2-6,11H,7-10H2,1H3,(H,25,26)
Standard InChI Key: ALEMAFZREQJXLP-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: 469.35 | Molecular Weight (Monoisotopic): 468.0313 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.06 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.14 | CX Basic pKa: 1.72 | CX LogP: 4.00 | CX LogD: 0.77 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.23 |
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):