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ID: ALA2017083
Max Phase: Preclinical
Molecular Formula: C18H17N3O2
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2
Standard InChI: InChI=1S/C18H17N3O2/c1-22-15-8-12-5-7-21-11-20-17(13-4-3-6-19-10-13)18(21)14(12)9-16(15)23-2/h3-4,6,8-11H,5,7H2,1-2H3
Standard InChI Key: DKAIIUQWPLZTEM-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 10A 5542 Activities
Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 1 671 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 4 3344 Activities
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Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 6 167 Activities
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Phosphodiesterase 8 19 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 11A 449 Activities
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Phosphodiesterase 7A 1104 Activities
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Caco-2 12174 Activities
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Hepatocyte 2737 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Hepatocyte 2621 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
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Mechanisms of Action
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Properties
| Molecular Weight: 307.35 | Molecular Weight (Monoisotopic): 307.1321 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.20 | CX LogP: 2.19 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.51 |
References
| 1. Ho GD, Michael Seganish W, Bercovici A, Tulshian D, Greenlee WJ, Van Rijn R, Hruza A, Xiao L, Rindgen D, Mullins D, Guzzi M, Zhang X, Bleickardt C, Hodgson R.. (2012) The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia., 22 (7): [PMID:22377514] [10.1016/j.bmcl.2012.01.113] |
Source
Source(1):