| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3658910
Max Phase: Preclinical
Molecular Formula: C30H42N2O7S
Molecular Weight: 574.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC1(CCCC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2C(c2ccccc2)N1
Standard InChI: InChI=1S/C30H42N2O7S/c1-4-6-13-30(14-7-5-2)20-40(37,38)26-15-22(19-31-23(16-27(33)34)17-28(35)36)25(39-3)18-24(26)29(32-30)21-11-9-8-10-12-21/h8-12,15,18,23,29,31-32H,4-7,13-14,16-17,19-20H2,1-3H3,(H,33,34)(H,35,36)
Standard InChI Key: NWQMRLFYJYLMGL-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: 574.74 | Molecular Weight (Monoisotopic): 574.2713 | AlogP: 4.69 | #Rotatable Bonds: 15 |
| Polar Surface Area: 142.03 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.02 | CX Basic pKa: 8.41 | CX LogP: 0.12 | CX LogD: -1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.08 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):