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ID: ALA456826
Max Phase: Preclinical
Molecular Formula: C18H16F4O3
Molecular Weight: 356.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1
Standard InChI: InChI=1S/C18H16F4O3/c19-17(20)24-15-10-9-13(11-16(15)25-18(21)22)14(23)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11,17-18H,4,7-8H2
Standard InChI Key: IHYIJARFQFSVJI-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: 356.32 | Molecular Weight (Monoisotopic): 356.1036 | AlogP: 5.10 | #Rotatable Bonds: 9 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.79 | CX LogD: 5.79 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -0.82 |
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):