| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444091
Max Phase: Preclinical
Molecular Formula: C26H23F6N5O4
Molecular Weight: 583.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(OCc1ccccc1)c1cc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F
Standard InChI: InChI=1S/C26H23F6N5O4/c27-25(28,29)16-11-33-17(10-15(16)24(40)41-12-13-4-2-1-3-5-13)37-8-6-14(7-9-37)20-18-19(26(30,31)32)21(38)23(39)34-22(18)36-35-20/h1-5,10-11,14,19,21,38H,6-9,12H2,(H2,34,35,36,39)/t19-,21-/m1/s1
Standard InChI Key: QJPHSSYPHHHALA-TZIWHRDSSA-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: 583.49 | Molecular Weight (Monoisotopic): 583.1654 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.04 | CX Basic pKa: 3.75 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.30 | Np Likeness Score: -0.88 |
References
| 1. (2017) 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):