| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5220072
Max Phase: Preclinical
Molecular Formula: C28H22Cl2F3N3O3S
Molecular Weight: 608.47
Associated Items:
Representations
Canonical SMILES: CN(Cc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)nsc2C2CC2)nc1C(F)(F)F
Standard InChI: InChI=1S/C28H22Cl2F3N3O3S/c1-36(13-15-4-2-5-17(12-15)27(37)38)21-10-11-22(34-26(21)28(31,32)33)39-14-18-24(35-40-25(18)16-8-9-16)23-19(29)6-3-7-20(23)30/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,37,38)
Standard InChI Key: NARHICHEGGNHMY-UHFFFAOYSA-N
Associated Targets(Human)
Bile acid receptor FXR 6228 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 608.47 | Molecular Weight (Monoisotopic): 607.0711 | AlogP: 8.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.55 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.03 | CX Basic pKa: 1.57 | CX LogP: 8.80 | CX LogD: 5.65 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -1.34 |
References
| 1. Zhu Y, Zhang J, Min F, Yang X, Li L, Zhang Y, Hou X, Fang H.. (2022) Design, synthesis and biological evaluations of novel farnesoid X receptor (FXR) agonists., 76 [PMID:36130662] [10.1016/j.bmcl.2022.128993] |
Source
Source(1):