| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216420
Max Phase: Preclinical
Molecular Formula: C20H23FN2O3S
Molecular Weight: 390.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)COc1nc(SCc2ccc(F)cc2)nc2c1CCC2
Standard InChI: InChI=1S/C20H23FN2O3S/c1-20(2,3)26-17(24)11-25-18-15-5-4-6-16(15)22-19(23-18)27-12-13-7-9-14(21)10-8-13/h7-10H,4-6,11-12H2,1-3H3
Standard InChI Key: MQKSZHJFFMJGCB-UHFFFAOYSA-N
Associated Targets(Human)
LDL-associated phospholipase A2 1338 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 390.48 | Molecular Weight (Monoisotopic): 390.1413 | AlogP: 4.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.38 | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.64 |
References
| 1. Guibbal F, Bénard S, Patché J, Meneyrol V, Couprie J, Yong-Sang J, Meilhac O, Jestin E.. (2018) Regioselectivity of thiouracil alkylation: Application to optimization of Darapladib synthesis., 28 (4): [PMID:29336874] [10.1016/j.bmcl.2017.12.052] |
Source
Source(1):