| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584756
Max Phase: Preclinical
Molecular Formula: C17H18F3N5O2
Molecular Weight: 381.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cccnc4)CC3)n[nH]c2N1
Standard InChI: InChI=1S/C17H18F3N5O2/c18-17(19,20)16(27)8-12(26)22-15-13(16)14(23-24-15)10-3-6-25(7-4-10)11-2-1-5-21-9-11/h1-2,5,9-10,27H,3-4,6-8H2,(H2,22,23,24,26)
Standard InChI Key: LIXQONFUJBFYGI-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: 381.36 | Molecular Weight (Monoisotopic): 381.1413 | AlogP: 2.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 5.58 | CX LogP: 1.01 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.98 |
References
| 1. (2016) Piperidinylpyrazolopyridine derivatives, |
Source
Source(1):