| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4571927
Max Phase: Preclinical
Molecular Formula: C21H14F6N2O2S
Molecular Weight: 472.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Sc1cccc[n+]1[O-])c1ccccc1
Standard InChI: InChI=1S/C21H14F6N2O2S/c22-20(23,24)14-10-15(21(25,26)27)12-16(11-14)28-19(30)18(13-6-2-1-3-7-13)32-17-8-4-5-9-29(17)31/h1-12,18H,(H,28,30)
Standard InChI Key: ARTNAJVIJFECQU-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: 472.41 | Molecular Weight (Monoisotopic): 472.0680 | AlogP: 5.83 | #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: 12.91 | CX Basic pKa: 0.52 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: -1.20 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):