| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3658915
Max Phase: Preclinical
Molecular Formula: C28H36N2O8S
Molecular Weight: 560.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(COC=O)COC=O)c(OC)cc2[C@@H](c2ccccc2)N1
Standard InChI: InChI=1S/C28H36N2O8S/c1-4-6-12-28(5-2)17-39(34,35)25-14-22(27(33)29-21(15-37-18-31)16-38-19-32)24(36-3)13-23(25)26(30-28)20-10-8-7-9-11-20/h7-11,13-14,18-19,21,26,30H,4-6,12,15-17H2,1-3H3,(H,29,33)/t26-,28-/m1/s1
Standard InChI Key: HVQTVAWGMJXGIM-IXCJQBJRSA-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: 560.67 | Molecular Weight (Monoisotopic): 560.2192 | AlogP: 2.94 | #Rotatable Bonds: 14 |
| Polar Surface Area: 137.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 4.52 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -0.05 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):