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ID: ALA4580164
Max Phase: Preclinical
Molecular Formula: C17H23FN6O2
Molecular Weight: 362.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@H](F)C1
Standard InChI: InChI=1S/C17H23FN6O2/c1-10(16(26)23-7-6-11(18)9-23)20-17-21-14-13(15(25)22-17)8-19-24(14)12-4-2-3-5-12/h8,10-12H,2-7,9H2,1H3,(H2,20,21,22,25)/t10-,11+/m1/s1
Standard InChI Key: HOQGZKUBNCAZBE-MNOVXSKESA-N
Associated Targets(Human)
Phosphodiesterase 1B 178 Activities
HERG 29587 Activities
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Phosphodiesterase 1C 228 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 10A 5542 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 8A 260 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 362.41 | Molecular Weight (Monoisotopic): 362.1867 | AlogP: 1.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 1.66 | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: -1.61 |
References
| 1. Wu Y, Zhou Q, Zhang T, Li Z, Chen YP, Zhang P, Yu YF, Geng H, Tian YJ, Zhang C, Wang Y, Chen JW, Chen Y, Luo HB.. (2019) Discovery of Potent, Selective, and Orally Bioavailable Inhibitors against Phosphodiesterase-9, a Novel Target for the Treatment of Vascular Dementia., 62 (8): [PMID:30916555] [10.1021/acs.jmedchem.8b01041] |
Source
Source(1):