| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4565710
Max Phase: Preclinical
Molecular Formula: C22H21F3N6O2
Molecular Weight: 458.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2[nH]nc(C3CCN(c4ccc(-c5ccccc5)nn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
Standard InChI: InChI=1S/C22H21F3N6O2/c23-22(24,25)17-16-18(29-30-20(16)26-21(33)19(17)32)13-8-10-31(11-9-13)15-7-6-14(27-28-15)12-4-2-1-3-5-12/h1-7,13,17,19,32H,8-11H2,(H2,26,29,30,33)/t17-,19-/m1/s1
Standard InChI Key: IMYXKSKTQWBLIW-IEBWSBKVSA-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: 458.44 | Molecular Weight (Monoisotopic): 458.1678 | AlogP: 3.21 | #Rotatable Bonds: 3 |
| 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: 11.04 | CX Basic pKa: 3.73 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.25 |
References
| 1. (2017) 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):