| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4567002
Max Phase: Preclinical
Molecular Formula: C17H16F6N6O2
Molecular Weight: 450.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ncc(C(F)(F)F)cn4)CC3)n[nH]c2N1
Standard InChI: InChI=1S/C17H16F6N6O2/c18-16(19,20)9-6-24-14(25-7-9)29-3-1-8(2-4-29)12-11-13(28-27-12)26-10(30)5-15(11,31)17(21,22)23/h6-8,31H,1-5H2,(H2,26,27,28,30)
Standard InChI Key: PMKYQOGOKODYCM-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: 450.34 | Molecular Weight (Monoisotopic): 450.1239 | AlogP: 2.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.03 | 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: 3.17 | CX LogP: 1.86 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -0.95 |
References
| 1. (2016) Piperidinylpyrazolopyridine derivatives, |
Source
Source(1):