| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1673315
Max Phase: Preclinical
Molecular Formula: C26H22F2N2O4
Molecular Weight: 464.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(O)(C(=O)c1ccc(OC(F)F)c(Oc2ccccn2)c1)c1cnc2ccccc2c1
Standard InChI: InChI=1S/C26H22F2N2O4/c1-2-12-26(32,19-14-17-7-3-4-8-20(17)30-16-19)24(31)18-10-11-21(34-25(27)28)22(15-18)33-23-9-5-6-13-29-23/h3-11,13-16,25,32H,2,12H2,1H3
Standard InChI Key: BXLGIRSETJPNPM-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 Activities
Associated Targets(non-human)
Cyclic nucleotide specific phosphodiesterase 69 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trypanosoma cruzi 99888 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: Small molecule | 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: 464.47 | Molecular Weight (Monoisotopic): 464.1548 | AlogP: 5.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 81.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 3.96 | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.02 |
References
| 1. King-Keller S, Li M, Smith A, Zheng S, Kaur G, Yang X, Wang B, Docampo R.. (2010) Chemical validation of phosphodiesterase C as a chemotherapeutic target in Trypanosoma cruzi, the etiological agent of Chagas' disease., 54 (9): [PMID:20625148] [10.1128/aac.00313-10] |
Source
Source(1):