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ID: ALA458296
Max Phase: Preclinical
Molecular Formula: C16H15F2NO3
Molecular Weight: 307.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)c1ccc(OC(F)F)c(Oc2ccccn2)c1
Standard InChI: InChI=1S/C16H15F2NO3/c1-2-5-12(20)11-7-8-13(22-16(17)18)14(10-11)21-15-6-3-4-9-19-15/h3-4,6-10,16H,2,5H2,1H3
Standard InChI Key: KWJSYYRZFWZKCZ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4D 3546 Activities
Phosphodiesterase 4 3344 Activities
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Associated Targets(non-human)
Cyclic nucleotide specific phosphodiesterase 69 Activities
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Trypanosoma cruzi 99888 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 307.30 | Molecular Weight (Monoisotopic): 307.1020 | AlogP: 4.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.88 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -1.32 |
References
| 1. Zheng S, Kaur G, Wang H, Li M, Macnaughtan M, Yang X, Reid S, Prestegard J, Wang B, Ke H.. (2008) Design, synthesis, and structure-activity relationship, molecular modeling, and NMR studies of a series of phenyl alkyl ketones as highly potent and selective phosphodiesterase-4 inhibitors., 51 (24): [PMID:19049349] [10.1021/jm701635j] |
| 2. 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):