| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266846
Max Phase: Preclinical
Molecular Formula: C29H25Cl2FN4O5
Molecular Weight: 599.45
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)no2)cc1F
Standard InChI: InChI=1S/C29H25Cl2FN4O5/c30-21-2-1-3-22(31)24(21)25-20(26(40-34-25)14-4-5-14)13-39-18-11-16-7-8-17(12-18)36(16)29-33-27(41-35-29)15-6-9-19(28(37)38)23(32)10-15/h1-3,6,9-10,14,16-18H,4-5,7-8,11-13H2,(H,37,38)/t16-,17+,18+
Standard InChI Key: QKXXOMUPDWUODE-PIIMJCKOSA-N
Associated Targets(Human)
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: 599.45 | Molecular Weight (Monoisotopic): 598.1186 | AlogP: 7.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.72 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.92 | CX Basic pKa: 0.01 | CX LogP: 6.70 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -0.68 |
References
| 1. Fang Y, Hegazy L, Finck BN, Elgendy B.. (2021) Recent Advances in the Medicinal Chemistry of Farnesoid X Receptor., 64 (24.0): [PMID:34889100] [10.1021/acs.jmedchem.1c01017] |
Source
Source(1):