| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576610
Max Phase: Preclinical
Molecular Formula: C18H17F6N5O2
Molecular Weight: 449.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cc(C(F)(F)F)ccn4)CC3)n[nH]c2N1
Standard InChI: InChI=1S/C18H17F6N5O2/c19-17(20,21)10-1-4-25-11(7-10)29-5-2-9(3-6-29)14-13-15(28-27-14)26-12(30)8-16(13,31)18(22,23)24/h1,4,7,9,31H,2-3,5-6,8H2,(H2,26,27,28,30)
Standard InChI Key: KJFBBMMLWXJQBZ-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: 449.36 | Molecular Weight (Monoisotopic): 449.1286 | AlogP: 3.30 | #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: 6.11 | CX LogP: 2.48 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.04 |
References
| 1. (2016) Piperidinylpyrazolopyridine derivatives, |
Source
Source(1):