| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4547659
Max Phase: Preclinical
Molecular Formula: C20H16Cl2N2O3S
Molecular Weight: 435.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(Sc2cccc[n+]2[O-])C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
Standard InChI: InChI=1S/C20H16Cl2N2O3S/c1-27-17-7-5-13(6-8-17)19(28-18-4-2-3-9-24(18)26)20(25)23-16-11-14(21)10-15(22)12-16/h2-12,19H,1H3,(H,23,25)
Standard InChI Key: IWLLKALDYOOCTG-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: 435.33 | Molecular Weight (Monoisotopic): 434.0259 | AlogP: 5.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.81 | CX Basic pKa: 0.52 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -1.30 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):