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ID: ALA4076662
Max Phase: Preclinical
Molecular Formula: C17H21NO4
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC1CCCC1)CN1C(=O)OCC1C2
Standard InChI: InChI=1S/C17H21NO4/c1-20-15-7-11-6-13-10-21-17(19)18(13)9-12(11)8-16(15)22-14-4-2-3-5-14/h7-8,13-14H,2-6,9-10H2,1H3
Standard InChI Key: FVPPHZRDQITENZ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4D 3546 Activities
Phosphodiesterase 4B 2748 Activities
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PBMC 10003 Activities
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Phosphodiesterase 1A 251 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3B 312 Activities
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Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 6C 123 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 8A 260 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 10A 5542 Activities
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Phosphodiesterase 11A 449 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 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
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Properties
| Molecular Weight: 303.36 | Molecular Weight (Monoisotopic): 303.1471 | AlogP: 2.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: 0.25 |
References
| 1. Song G, Zhu X, Li J, Hu D, Zhao D, Liao Y, Lin J, Zhang LH, Cui ZN.. (2017) Rational design of conformationally constrained oxazolidinone-fused 1,2,3,4-tetrahydroisoquinoline derivatives as potential PDE4 inhibitors., 25 (20): [PMID:28888661] [10.1016/j.bmc.2017.08.045] |
Source
Source(1):