| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3658912
Max Phase: Preclinical
Molecular Formula: C25H36NO6PS
Molecular Weight: 509.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC1(CCCC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2C(c2ccccc2)N1
Standard InChI: InChI=1S/C25H36NO6PS/c1-4-6-13-25(14-7-5-2)18-34(30,31)23-15-20(17-33(27,28)29)22(32-3)16-21(23)24(26-25)19-11-9-8-10-12-19/h8-12,15-16,24,26H,4-7,13-14,17-18H2,1-3H3,(H2,27,28,29)
Standard InChI Key: PGZJWCFWLZZHIJ-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: 509.61 | Molecular Weight (Monoisotopic): 509.2001 | AlogP: 4.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.93 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.72 | CX Basic pKa: 4.71 | CX LogP: 2.39 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: 0.02 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):