| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278582
Max Phase: Preclinical
Molecular Formula: C29H24Cl2N6O2
Molecular Weight: 559.46
Associated Items:
Representations
Canonical SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2ccc(-c3nnn[nH]3)cc2)c1
Standard InChI: InChI=1S/C29H24Cl2N6O2/c1-17(2)28-22(27(34-39-28)26-23(30)4-3-5-24(26)31)16-38-21-10-11-25-20(14-21)12-13-37(25)15-18-6-8-19(9-7-18)29-32-35-36-33-29/h3-14,17H,15-16H2,1-2H3,(H,32,33,35,36)
Standard InChI Key: MVZZZYHTJLOPQT-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: 559.46 | Molecular Weight (Monoisotopic): 558.1338 | AlogP: 7.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.65 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.31 | CX Basic pKa: | CX LogP: 7.56 | CX LogD: 5.96 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.21 | 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):