| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3658917
Max Phase: Preclinical
Molecular Formula: C25H32N2O6S
Molecular Weight: 488.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCC(=O)O)c(OC)cc2[C@H](c2ccccc2)N1
Standard InChI: InChI=1S/C25H32N2O6S/c1-4-6-12-25(5-2)16-34(31,32)21-14-18(24(30)26-15-22(28)29)20(33-3)13-19(21)23(27-25)17-10-8-7-9-11-17/h7-11,13-14,23,27H,4-6,12,15-16H2,1-3H3,(H,26,30)(H,28,29)/t23-,25+/m0/s1
Standard InChI Key: XINIUFPBMDNRFW-UKILVPOCSA-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: 488.61 | Molecular Weight (Monoisotopic): 488.1981 | AlogP: 3.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 121.80 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.37 | CX Basic pKa: 4.52 | CX LogP: 1.08 | CX LogD: -0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -0.28 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):