| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557336
Max Phase: Preclinical
Molecular Formula: C21H18Cl2N4O4S
Molecular Weight: 493.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)c1
Standard InChI: InChI=1S/C21H18Cl2N4O4S/c1-12-9-13(2)24-19(10-12)27-32(30,31)16-6-4-15(5-7-16)25-21(29)26-20(28)17-8-3-14(22)11-18(17)23/h3-11H,1-2H3,(H,24,27)(H2,25,26,28,29)
Standard InChI Key: YQPGFLPJTQOFPO-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: 493.37 | Molecular Weight (Monoisotopic): 492.0426 | AlogP: 4.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.99 | CX Basic pKa: 2.01 | CX LogP: 4.44 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -2.07 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):