| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3658914
Max Phase: Preclinical
Molecular Formula: C29H41N3O6S
Molecular Weight: 559.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(N(C)C)cc2[C@@H](c2ccccc2)N1
Standard InChI: InChI=1S/C29H41N3O6S/c1-5-7-13-29(6-2)19-39(37,38)25-14-21(18-30-22(15-26(33)34)16-27(35)36)24(32(3)4)17-23(25)28(31-29)20-11-9-8-10-12-20/h8-12,14,17,22,28,30-31H,5-7,13,15-16,18-19H2,1-4H3,(H,33,34)(H,35,36)/t28-,29-/m1/s1
Standard InChI Key: LRVNUOYKHDNAOI-FQLXRVMXSA-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: 559.73 | Molecular Weight (Monoisotopic): 559.2716 | AlogP: 3.97 | #Rotatable Bonds: 13 |
| Polar Surface Area: 136.04 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.32 | CX Basic pKa: 8.69 | CX LogP: -0.35 | CX LogD: -2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -0.19 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):