| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265857
Max Phase: Preclinical
Molecular Formula: C28H23Cl2N3O5
Molecular Weight: 552.41
Associated Items:
Representations
Canonical SMILES: C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1
Standard InChI: InChI=1S/C28H23Cl2N3O5/c1-16(32-37-14-17-4-2-5-19(12-17)28(34)35)24-11-10-20(13-31-24)36-15-21-26(33-38-27(21)18-8-9-18)25-22(29)6-3-7-23(25)30/h2-7,10-13,18H,8-9,14-15H2,1H3,(H,34,35)/b32-16+
Standard InChI Key: HNAAVQVJCXDKHM-KPGMTVGESA-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: 552.41 | Molecular Weight (Monoisotopic): 551.1015 | AlogP: 7.14 | #Rotatable Bonds: 10 |
| Polar Surface Area: 107.04 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.02 | CX Basic pKa: 2.09 | CX LogP: 6.18 | CX LogD: 3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: -0.84 |
References
| 1. Tang X, Ning M, Ye Y, Gu Y, Yan H, Leng Y, Shen J.. (2021) Discovery of novel ketoxime ether derivatives with potent FXR agonistic activity, oral effectiveness and high liver/blood ratio., 43 [PMID:34256254] [10.1016/j.bmc.2021.116280] |
Source
Source(1):