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ID: ALA455962
Max Phase: Preclinical
Molecular Formula: C22H33NO5
Molecular Weight: 391.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
Standard InChI: InChI=1S/C22H33NO5/c1-6-7-8-18(24)16-9-10-19(20(15-16)26-5)27-17-11-13-23(14-12-17)21(25)28-22(2,3)4/h9-10,15,17H,6-8,11-14H2,1-5H3
Standard InChI Key: AXWMZHBBTHFMRN-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: 391.51 | Molecular Weight (Monoisotopic): 391.2359 | AlogP: 4.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -0.49 |
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):