| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461575
Max Phase: Preclinical
Molecular Formula: C17H17ClF3N5O2
Molecular Weight: 415.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2[nH]nc(C3CCN(c4ccc(Cl)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
Standard InChI: InChI=1S/C17H17ClF3N5O2/c18-9-1-2-10(22-7-9)26-5-3-8(4-6-26)13-11-12(17(19,20)21)14(27)16(28)23-15(11)25-24-13/h1-2,7-8,12,14,27H,3-6H2,(H2,23,24,25,28)/t12-,14-/m1/s1
Standard InChI Key: KGFICUFOZDQBTC-TZMCWYRMSA-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: 415.80 | Molecular Weight (Monoisotopic): 415.1023 | AlogP: 2.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.04 | CX Basic pKa: 4.44 | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.40 |
References
| 1. (2017) 5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, |
Source
Source(1):