| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282345
Max Phase: Preclinical
Molecular Formula: C28H31FN4O2S
Molecular Weight: 506.65
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(C)(C)c2cnc(SCCNCc3cccnc3)n2-c2ccc(F)cc2)cc1OC
Standard InChI: InChI=1S/C28H31FN4O2S/c1-28(2,21-7-12-24(34-3)25(16-21)35-4)26-19-32-27(33(26)23-10-8-22(29)9-11-23)36-15-14-31-18-20-6-5-13-30-17-20/h5-13,16-17,19,31H,14-15,18H2,1-4H3
Standard InChI Key: QIQKVAQEZZDPLI-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 Activities
Associated Targets(non-human)
G-protein coupled bile acid receptor 1 577 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: | 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: 506.65 | Molecular Weight (Monoisotopic): 506.2152 | AlogP: 5.63 | #Rotatable Bonds: 11 |
| Polar Surface Area: 61.20 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 5.36 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -1.51 |
References
| 1. Xu Y.. (2016) Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases., 59 (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342] |
Source
Source(1):