| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2074988
Max Phase: Preclinical
Molecular Formula: C21H27NO2S
Molecular Weight: 357.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccccc2)N1
Standard InChI: InChI=1S/C21H27NO2S/c1-3-5-15-21(4-2)16-25(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,20,22H,3-5,15-16H2,1-2H3/t20-,21-/m1/s1
Standard InChI Key: RUWCWTXHTOBJIA-NHCUHLMSSA-N
Associated Targets(Human)
Ileal bile acid transporter 415 Activities
Associated Targets(non-human)
Ileal sodium/bile acid cotransporter 19 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 357.52 | Molecular Weight (Monoisotopic): 357.1763 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.80 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -0.28 |
References
| 1. Hallén S, Björquist A, Ostlund-Lindqvist AM, Sachs G.. (2002) Identification of a region of the ileal-type sodium/bile acid cotransporter interacting with a competitive bile acid transport inhibitor., 41 (1): [PMID:12475240] [10.1021/bi0205404] |
Source
Source(1):