| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4571993
Max Phase: Preclinical
Molecular Formula: C19H13Cl3N2O2S
Molecular Weight: 439.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)C(Sc1cccc[n+]1[O-])c1ccccc1Cl
Standard InChI: InChI=1S/C19H13Cl3N2O2S/c20-12-9-13(21)11-14(10-12)23-19(25)18(15-5-1-2-6-16(15)22)27-17-7-3-4-8-24(17)26/h1-11,18H,(H,23,25)
Standard InChI Key: QHTYQHWTNHBDJC-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: 439.75 | Molecular Weight (Monoisotopic): 437.9763 | AlogP: 5.75 | #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: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: -1.36 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):