| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266200
Max Phase: Preclinical
Molecular Formula: C28H25Cl2N5O5
Molecular Weight: 582.44
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(-c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)no2)n1
Standard InChI: InChI=1S/C28H25Cl2N5O5/c29-19-3-1-4-20(30)23(19)24-18(25(39-33-24)14-7-8-14)13-38-17-11-15-9-10-16(12-17)35(15)28-32-26(40-34-28)21-5-2-6-22(31-21)27(36)37/h1-6,14-17H,7-13H2,(H,36,37)/t15-,16+,17+
Standard InChI Key: XGNRESDUIUGQQG-FVQHAEBGSA-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: 582.44 | Molecular Weight (Monoisotopic): 581.1233 | AlogP: 6.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 127.61 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 0.38 | CX LogP: 6.11 | CX LogD: 2.78 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -0.47 |
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):