| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104780
Max Phase: Preclinical
Molecular Formula: C19H17Cl2NO4
Molecular Weight: 394.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2c(OCCCO)cccc2n1Cc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C19H17Cl2NO4/c20-14-6-5-12(9-15(14)21)11-22-16-3-1-4-18(26-8-2-7-23)13(16)10-17(22)19(24)25/h1,3-6,9-10,23H,2,7-8,11H2,(H,24,25)
Standard InChI Key: YGJHGQLETHWFCU-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: 394.25 | Molecular Weight (Monoisotopic): 393.0535 | AlogP: 4.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.69 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 0.61 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -0.95 |
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):