| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4519990
Max Phase: Preclinical
Molecular Formula: C21H19Cl2N5O4S
Molecular Weight: 508.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(N(C)C(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)n1
Standard InChI: InChI=1S/C21H19Cl2N5O4S/c1-12-10-13(2)25-20(24-12)27-33(31,32)16-7-5-15(6-8-16)28(3)21(30)26-19(29)17-9-4-14(22)11-18(17)23/h4-11H,1-3H3,(H,24,25,27)(H,26,29,30)
Standard InChI Key: XEXCQZUIEDXTJP-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: 508.39 | Molecular Weight (Monoisotopic): 507.0535 | AlogP: 4.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.88 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.94 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):