| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591803
Max Phase: Preclinical
Molecular Formula: C23H16Cl2N2O2S
Molecular Weight: 455.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)C(Sc1cccc[n+]1[O-])c1cccc2ccccc12
Standard InChI: InChI=1S/C23H16Cl2N2O2S/c24-16-12-17(25)14-18(13-16)26-23(28)22(30-21-10-3-4-11-27(21)29)20-9-5-7-15-6-1-2-8-19(15)20/h1-14,22H,(H,26,28)
Standard InChI Key: YJEXEKGMXRBCOH-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: 455.37 | Molecular Weight (Monoisotopic): 454.0310 | AlogP: 6.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.04 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.81 | CX Basic pKa: 0.52 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.22 | Np Likeness Score: -1.18 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):