| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4456783
Max Phase: Preclinical
Molecular Formula: C18H17F6N5O2
Molecular Weight: 449.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2[nH]nc(C3CCN(c4cncc(C(F)(F)F)c4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
Standard InChI: InChI=1S/C18H17F6N5O2/c19-17(20,21)9-5-10(7-25-6-9)29-3-1-8(2-4-29)13-11-12(18(22,23)24)14(30)16(31)26-15(11)28-27-13/h5-8,12,14,30H,1-4H2,(H2,26,27,28,31)/t12-,14-/m1/s1
Standard InChI Key: SHYWIQNIQHTNRX-TZMCWYRMSA-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: 3.17 | #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: 11.04 | CX Basic pKa: 4.53 | CX LogP: 1.91 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -0.96 |
References
| 1. (2017) 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):