| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4089959
Max Phase: Preclinical
Molecular Formula: C38H37N3O3
Molecular Weight: 583.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)c2ccc3cc(N(C)C)ccc3c2)c1
Standard InChI: InChI=1S/C38H37N3O3/c1-39(2)34-19-16-30(17-20-34)29-12-9-28(10-13-29)26-41(36-8-6-7-27(23-36)11-22-37(42)44-5)38(43)33-15-14-32-25-35(40(3)4)21-18-31(32)24-33/h6-25H,26H2,1-5H3/b22-11+
Standard InChI Key: MIOPIAKFBOTFTD-SSDVNMTOSA-N
Associated Targets(Human)
Bile acid receptor FXR 6228 Activities
Associated Targets(non-human)
Bile acid receptor 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 583.73 | Molecular Weight (Monoisotopic): 583.2835 | AlogP: 7.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.19 | CX LogP: 8.05 | CX LogD: 8.05 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.13 | Np Likeness Score: -0.70 |
References
| 1. Wang H, Zhao Z, Zhou J, Guo Y, Wang G, Hao H, Xu X.. (2017) A novel intestinal-restricted FXR agonist., 27 (15): [PMID:28629595] [10.1016/j.bmcl.2017.06.003] |
Source
Source(1):