| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282580
Max Phase: Preclinical
Molecular Formula: C30H28Cl2N4O5
Molecular Weight: 595.48
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)no2)ccc1C(=O)O
Standard InChI: InChI=1S/C30H28Cl2N4O5/c1-15-11-17(7-10-21(15)29(37)38)28-33-30(35-41-28)36-18-8-9-19(36)13-20(12-18)39-14-22-26(34-40-27(22)16-5-6-16)25-23(31)3-2-4-24(25)32/h2-4,7,10-11,16,18-20H,5-6,8-9,12-14H2,1H3,(H,37,38)/t18-,19+,20+
Standard InChI Key: MZJRSRDZWUXVPA-PMOLBWCYSA-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: 595.48 | Molecular Weight (Monoisotopic): 594.1437 | AlogP: 7.30 | #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: 3.56 | CX Basic pKa: 0.04 | CX LogP: 7.07 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -0.53 |
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):