| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550163
Max Phase: Preclinical
Molecular Formula: C18H18F5N5O3
Molecular Weight: 447.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2[nH]nc(C3CCN(c4ccc(OC(F)F)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
Standard InChI: InChI=1S/C18H18F5N5O3/c19-17(20)31-9-1-2-10(24-7-9)28-5-3-8(4-6-28)13-11-12(18(21,22)23)14(29)16(30)25-15(11)27-26-13/h1-2,7-8,12,14,17,29H,3-6H2,(H2,25,26,27,30)/t12-,14-/m1/s1
Standard InChI Key: WPLMWKZFZLCVRZ-TZMCWYRMSA-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: 447.36 | Molecular Weight (Monoisotopic): 447.1330 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.37 | 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: 6.57 | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -1.39 |
References
| 1. (2017) 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):