| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592989
Max Phase: Preclinical
Molecular Formula: C17H18F6N6O3
Molecular Weight: 450.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O.O=C1Nc2[nH]nc(C3CCN(c4cnc(C(F)(F)F)nc4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
Standard InChI: InChI=1S/C17H16F6N6O2.H2O/c18-16(19,20)10-9-11(27-28-13(9)26-14(31)12(10)30)7-1-3-29(4-2-7)8-5-24-15(25-6-8)17(21,22)23;/h5-7,10,12,30H,1-4H2,(H2,26,27,28,31);1H2/t10-,12-;/m1./s1
Standard InChI Key: TWVYMIXRKRLGQV-MHDYBILJSA-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 |
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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: 450.34 | Molecular Weight (Monoisotopic): 450.1239 | AlogP: 2.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.03 | 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: 2.84 | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -0.83 |
References
| 1. (2018) Crystal of 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):