| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4100888
Max Phase: Preclinical
Molecular Formula: C21H26FN3O4S
Molecular Weight: 435.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NO)C(CCc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C21H26FN3O4S/c22-19-8-10-20(11-9-19)24-12-14-25(15-13-24)30(28,29)16-18(21(26)23-27)7-6-17-4-2-1-3-5-17/h1-5,8-11,18,27H,6-7,12-16H2,(H,23,26)
Standard InChI Key: PKGPEPNOVYVNGD-UHFFFAOYSA-N
Associated Targets(Human)
Bile salt export pump 2311 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: 435.52 | Molecular Weight (Monoisotopic): 435.1628 | AlogP: 2.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: 1.90 | CX LogP: 2.42 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.18 |
References
| 1. Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T.. (2012) Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification., 40 (12): [PMID:22961681] [10.1124/dmd.112.047068] |
Source
Source(1):