| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098652
Max Phase: Preclinical
Molecular Formula: C19H21NO3S2
Molecular Weight: 375.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(c3)CC(=O)N4C)c2)CCO1
Standard InChI: InChI=1S/C19H21NO3S2/c1-12-10-19(22,5-6-23-12)14-9-18(24-11-14)25-15-3-4-16-13(7-15)8-17(21)20(16)2/h3-4,7,9,11-12,22H,5-6,8,10H2,1-2H3/t12-,19+/m0/s1
Standard InChI Key: MQLADKMVHOOVET-HXPMCKFVSA-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: 375.52 | Molecular Weight (Monoisotopic): 375.0963 | AlogP: 3.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.03 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.36 |
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):