| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290871
Max Phase: Preclinical
Molecular Formula: C28H26F2N2O3
Molecular Weight: 476.52
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C(C[C@H](c2ccc(C3C[C@@H]4C(C(=O)O)[C@@H]4C3)cc2)c2ccc(F)cc2F)=N\O)ccn1
Standard InChI: InChI=1S/C28H26F2N2O3/c1-15-10-18(8-9-31-15)26(32-35)14-22(21-7-6-20(29)13-25(21)30)17-4-2-16(3-5-17)19-11-23-24(12-19)27(23)28(33)34/h2-10,13,19,22-24,27,35H,11-12,14H2,1H3,(H,33,34)/b32-26-/t19?,22-,23-,24+,27?/m1/s1
Standard InChI Key: CISVBBOTTIAQAU-VTDQCJOPSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 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: 476.52 | Molecular Weight (Monoisotopic): 476.1911 | AlogP: 5.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.78 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.20 | CX Basic pKa: 4.82 | CX LogP: 4.20 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: -0.30 |
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):