| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3639577
Max Phase: Preclinical
Molecular Formula: C24H31NO4S
Molecular Weight: 429.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(C)=O)c(OC)cc2[C@@H](c2ccccc2)N1
Standard InChI: InChI=1S/C24H31NO4S/c1-5-7-13-24(6-2)16-30(27,28)22-15-19(17(3)26)21(29-4)14-20(22)23(25-24)18-11-9-8-10-12-18/h8-12,14-15,23,25H,5-7,13,16H2,1-4H3/t23-,24-/m1/s1
Standard InChI Key: ORQGKRJTFLGHMF-DNQXCXABSA-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: 429.58 | Molecular Weight (Monoisotopic): 429.1974 | AlogP: 4.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -0.08 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):