| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3658911
Max Phase: Preclinical
Molecular Formula: C27H38N2O5S
Molecular Weight: 502.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC1(CCCC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2C(c2ccccc2)N1
Standard InChI: InChI=1S/C27H38N2O5S/c1-4-6-13-27(14-7-5-2)19-35(32,33)24-15-21(17-28-18-25(30)31)23(34-3)16-22(24)26(29-27)20-11-9-8-10-12-20/h8-12,15-16,26,28-29H,4-7,13-14,17-19H2,1-3H3,(H,30,31)
Standard InChI Key: KBZOLELTOAPIRR-UHFFFAOYSA-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: 502.68 | Molecular Weight (Monoisotopic): 502.2501 | AlogP: 4.45 | #Rotatable Bonds: 12 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.73 | CX Basic pKa: 8.26 | CX LogP: 2.04 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -0.19 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):