| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272711
Max Phase: Preclinical
Molecular Formula: C29H24Cl2F3N3O4
Molecular Weight: 606.43
Associated Items:
Representations
Canonical SMILES: Cc1cc(CN(C)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)ccc1C(=O)O
Standard InChI: InChI=1S/C29H24Cl2F3N3O4/c1-15-12-16(6-9-18(15)28(38)39)13-37(2)22-10-11-23(35-27(22)29(32,33)34)40-14-19-25(36-41-26(19)17-7-8-17)24-20(30)4-3-5-21(24)31/h3-6,9-12,17H,7-8,13-14H2,1-2H3,(H,38,39)
Standard InChI Key: JDFLHOZFGITPCJ-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: 606.43 | Molecular Weight (Monoisotopic): 605.1096 | AlogP: 8.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.69 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 8.41 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -1.20 |
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):