| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575561
Max Phase: Preclinical
Molecular Formula: C20H19F6N5O4
Molecular Weight: 507.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F
Standard InChI: InChI=1S/C20H19F6N5O4/c1-35-17(33)10-6-12(27-8-11(10)19(21,22)23)31-4-2-9(3-5-31)15-14-16(30-29-15)28-13(32)7-18(14,34)20(24,25)26/h6,8-9,34H,2-5,7H2,1H3,(H2,28,29,30,32)
Standard InChI Key: MQTDFMBUSOBXJP-UHFFFAOYSA-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: 507.39 | Molecular Weight (Monoisotopic): 507.1341 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| 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: 9.92 | CX Basic pKa: 3.75 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -0.88 |
References
| 1. (2016) Piperidinylpyrazolopyridine derivatives, |
Source
Source(1):