| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281639
Max Phase: Preclinical
Molecular Formula: C23H28N2O4S
Molecular Weight: 428.55
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1[C@H](C/C(=N/O)C1CCC(=O)N(C)C1)c1ccc(S(C)(=O)=O)cc1
Standard InChI: InChI=1S/C23H28N2O4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)30(3,28)29)14-22(24-27)18-10-13-23(26)25(2)15-18/h4-9,11-12,18,21,27H,10,13-15H2,1-3H3/b24-22-/t18?,21-/m1/s1
Standard InChI Key: KAQMQYVQDJKISM-HKACAWAVSA-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: 428.55 | Molecular Weight (Monoisotopic): 428.1770 | AlogP: 3.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 1.89 | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.77 |
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):