| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450717
Max Phase: Preclinical
Molecular Formula: C18H17F3N6O2
Molecular Weight: 406.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cncc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)c1
Standard InChI: InChI=1S/C18H17F3N6O2/c19-18(20,21)13-12-14(25-26-16(12)24-17(29)15(13)28)10-1-3-27(4-2-10)11-5-9(6-22)7-23-8-11/h5,7-8,10,13,15,28H,1-4H2,(H2,24,25,26,29)/t13-,15-/m1/s1
Standard InChI Key: KBYRPOAKLSKEQK-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: 406.37 | Molecular Weight (Monoisotopic): 406.1365 | AlogP: 2.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 117.93 | 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: 2.88 | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.05 |
References
| 1. (2017) 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):