| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514499
Max Phase: Preclinical
Molecular Formula: C19H21F3N6O2
Molecular Weight: 422.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2[nH]nc(C3CCN(c4cnc(C5CC5)nc4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
Standard InChI: InChI=1S/C19H21F3N6O2/c20-19(21,22)13-12-14(26-27-17(12)25-18(30)15(13)29)9-3-5-28(6-4-9)11-7-23-16(24-8-11)10-1-2-10/h7-10,13,15,29H,1-6H2,(H2,25,26,27,30)/t13-,15-/m1/s1
Standard InChI Key: LMNZRHLRGANSAE-UKRRQHHQSA-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: 422.41 | Molecular Weight (Monoisotopic): 422.1678 | AlogP: 2.42 | #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: 3.37 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -0.78 |
References
| 1. (2017) 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):