| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531862
Max Phase: Preclinical
Molecular Formula: C20H18FN5O3S2
Molecular Weight: 459.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)n1
Standard InChI: InChI=1S/C20H18FN5O3S2/c1-12-11-13(2)23-19(22-12)26-31(28,29)17-9-7-16(8-10-17)24-20(30)25-18(27)14-3-5-15(21)6-4-14/h3-11H,1-2H3,(H,22,23,26)(H2,24,25,27,30)
Standard InChI Key: FDAZXXNCXCVFSO-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: 459.53 | Molecular Weight (Monoisotopic): 459.0835 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.89 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -2.23 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):