| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4521394
Max Phase: Preclinical
Molecular Formula: C20H17ClN2O3S
Molecular Weight: 400.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)C(Sc2cccc[n+]2[O-])c2ccccc2)cc1Cl
Standard InChI: InChI=1S/C20H17ClN2O3S/c1-26-17-11-10-15(13-16(17)21)22-20(24)19(14-7-3-2-4-8-14)27-18-9-5-6-12-23(18)25/h2-13,19H,1H3,(H,22,24)
Standard InChI Key: FRSJAEVDZRLKGT-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: 400.89 | Molecular Weight (Monoisotopic): 400.0648 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 0.52 | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -1.33 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):