| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4100817
Max Phase: Preclinical
Molecular Formula: C26H22ClN5O3
Molecular Weight: 487.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CCC(=O)O)cc(C)c1-c1nc2ccc(-c3nnc(Nc4cccc(Cl)c4)o3)cc2[nH]1
Standard InChI: InChI=1S/C26H22ClN5O3/c1-14-10-16(6-9-22(33)34)11-15(2)23(14)24-29-20-8-7-17(12-21(20)30-24)25-31-32-26(35-25)28-19-5-3-4-18(27)13-19/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,28,32)(H,29,30)(H,33,34)
Standard InChI Key: LMSZAVQIIWOBAS-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: 487.95 | Molecular Weight (Monoisotopic): 487.1411 | AlogP: 6.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.93 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.09 | CX Basic pKa: 4.45 | CX LogP: 5.58 | CX LogD: 3.58 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: -1.17 |
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):