| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4571766
Max Phase: Preclinical
Molecular Formula: C17H18F6N6O4
Molecular Weight: 466.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O.O=C1Nc2[nH]nc(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)c2C(O)(C(F)(F)F)C1O
Standard InChI: InChI=1S/C17H16F6N6O3.H2O/c18-16(19,20)8-5-25-9(6-24-8)29-3-1-7(2-4-29)11-10-13(28-27-11)26-14(31)12(30)15(10,32)17(21,22)23;/h5-7,12,30,32H,1-4H2,(H2,26,27,28,31);1H2
Standard InChI Key: GPSXFPWDANYGPA-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylcholine-sterol acyltransferase 155 Activities
Associated Targets(non-human)
Cynomolgus monkey 4946 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 466.34 | Molecular Weight (Monoisotopic): 466.1188 | AlogP: 1.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 127.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: 2.67 | CX LogP: 0.93 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.78 |
References
| 1. (2018) Crystal of 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):