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ID: ALA1939782
Max Phase: Preclinical
Molecular Formula: C17H21N5O
Molecular Weight: 311.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
Standard InChI: InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
Standard InChI Key: LRBQTFPUUPFJQW-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 11A 449 Activities
Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 8 19 Activities
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Phosphodiesterase 7 77 Activities
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Phosphodiesterase 6 167 Activities
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Phosphodiesterase 4 3344 Activities
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Phosphodiesterase 3 1749 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 1 671 Activities
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Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 10A 5542 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Casein kinase I delta 4546 Activities
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Associated Targets(non-human)
Brain 4256 Activities
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Rattus norvegicus 775804 Activities
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Plasma 10718 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: 311.39 | Molecular Weight (Monoisotopic): 311.1746 | AlogP: 2.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.07 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 8.82 | CX LogP: 1.88 | CX LogD: 0.44 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.99 |
References
| 1. Ho GD, Yang SW, Smotryski J, Bercovici A, Nechuta T, Smith EM, McElroy W, Tan Z, Tulshian D, McKittrick B, Greenlee WJ, Hruza A, Xiao L, Rindgen D, Mullins D, Guzzi M, Zhang X, Bleickardt C, Hodgson R.. (2012) The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia., 22 (2): [PMID:22222034] [10.1016/j.bmcl.2011.11.127] |
Source
Source(1):