| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103444
Max Phase: Preclinical
Molecular Formula: C20H25ClN4O5S
Molecular Weight: 468.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=CN(O)C(CCc1cccnc1)CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1
Standard InChI: InChI=1S/C20H25ClN4O5S/c21-17-4-6-20(23-13-17)30-19-7-10-24(11-8-19)31(28,29)14-18(25(27)15-26)5-3-16-2-1-9-22-12-16/h1-2,4,6,9,12-13,15,18-19,27H,3,5,7-8,10-11,14H2
Standard InChI Key: QKKJQNKDILCHFW-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: 468.96 | Molecular Weight (Monoisotopic): 468.1234 | AlogP: 2.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.21 | CX Basic pKa: 4.93 | CX LogP: 0.97 | CX LogD: 0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.26 |
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):