| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4537945
Max Phase: Preclinical
Molecular Formula: C15H14F6N6O2S
Molecular Weight: 456.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2[nH]nc(C3CCN(c4nnc(C(F)(F)F)s4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
Standard InChI: InChI=1S/C15H14F6N6O2S/c16-14(17,18)7-6-8(23-24-10(6)22-11(29)9(7)28)5-1-3-27(4-2-5)13-26-25-12(30-13)15(19,20)21/h5,7,9,28H,1-4H2,(H2,22,23,24,29)/t7-,9-/m1/s1
Standard InChI Key: PJYASKVAIUZXJV-VXNVDRBHSA-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: 456.37 | Molecular Weight (Monoisotopic): 456.0803 | AlogP: 2.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.04 | CX Basic pKa: 2.84 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.15 |
References
| 1. (2017) 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):