| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3658913
Max Phase: Preclinical
Molecular Formula: C26H37N3O4S
Molecular Weight: 487.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(N(C)C)cc2[C@@H](c2ccccc2)N1
Standard InChI: InChI=1S/C26H37N3O4S/c1-5-7-13-26(6-2)18-34(32,33)23-14-20(16-27-17-24(30)31)22(29(3)4)15-21(23)25(28-26)19-11-9-8-10-12-19/h8-12,14-15,25,27-28H,5-7,13,16-18H2,1-4H3,(H,30,31)/t25-,26-/m1/s1
Standard InChI Key: GTLWRUXMAFQIQC-CLJLJLNGSA-N
Associated Targets(Human)
Ileal bile acid transporter 415 Activities
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: 487.67 | Molecular Weight (Monoisotopic): 487.2505 | AlogP: 3.73 | #Rotatable Bonds: 10 |
| Polar Surface Area: 98.74 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.10 | CX Basic pKa: 8.57 | CX LogP: 1.43 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -0.32 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):