| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3658916
Max Phase: Preclinical
Molecular Formula: C25H35NO3S
Molecular Weight: 429.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(C)C)c(OC)cc2[C@@H](c2ccccc2)N1
Standard InChI: InChI=1S/C25H35NO3S/c1-6-8-14-25(7-2)17-30(27,28)23-16-20(18(3)4)22(29-5)15-21(23)24(26-25)19-12-10-9-11-13-19/h9-13,15-16,18,24,26H,6-8,14,17H2,1-5H3/t24-,25-/m1/s1
Standard InChI Key: WKUOZZUYJRHUJA-JWQCQUIFSA-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: 429.63 | Molecular Weight (Monoisotopic): 429.2338 | AlogP: 5.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 5.86 | CX LogD: 5.85 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.03 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):