| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4578456
Max Phase: Preclinical
Molecular Formula: C18H20F3N5O3
Molecular Weight: 411.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)n1
Standard InChI: InChI=1S/C18H20F3N5O3/c1-29-13-4-2-3-11(22-13)26-7-5-10(6-8-26)15-14-16(25-24-15)23-12(27)9-17(14,28)18(19,20)21/h2-4,10,28H,5-9H2,1H3,(H2,23,24,25,27)
Standard InChI Key: QSQFKCALFHEHAK-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylcholine-sterol acyltransferase 155 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: 411.38 | Molecular Weight (Monoisotopic): 411.1518 | AlogP: 2.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 4.41 | CX LogP: 2.04 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -1.07 |
References
| 1. (2016) Piperidinylpyrazolopyridine derivatives, |
Source
Source(1):