| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4521682
Max Phase: Preclinical
Molecular Formula: C22H19Cl2N3O4S
Molecular Weight: 492.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)c1
Standard InChI: InChI=1S/C22H19Cl2N3O4S/c1-13-9-14(2)11-17(10-13)27-32(30,31)18-6-4-16(5-7-18)25-22(29)26-21(28)19-8-3-15(23)12-20(19)24/h3-12,27H,1-2H3,(H2,25,26,28,29)
Standard InChI Key: ULKKJYYKRHOGQU-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylcholine transfer protein 43 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 492.38 | Molecular Weight (Monoisotopic): 491.0473 | AlogP: 5.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 5.34 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.88 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):