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ID: ALA458933
Max Phase: Preclinical
Molecular Formula: C21H22F2O4
Molecular Weight: 376.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(OC2CCOC2)c1
Standard InChI: InChI=1S/C21H22F2O4/c22-21(23)27-19-10-9-16(13-20(19)26-17-11-12-25-14-17)18(24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17,21H,4,7-8,11-12,14H2
Standard InChI Key: CJLADLUWBYRIOO-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: 376.40 | Molecular Weight (Monoisotopic): 376.1486 | AlogP: 4.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 44.76 | 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: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.46 |
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):