| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1939810
Max Phase: Preclinical
Molecular Formula: C19H25N5O
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCNCC3)c2c1
Standard InChI: InChI=1S/C19H25N5O/c1-11-8-14(25-3)9-15-17(11)22-19-16(12(2)23-24-19)18(15)21-10-13-4-6-20-7-5-13/h8-9,13,20H,4-7,10H2,1-3H3,(H2,21,22,23,24)
Standard InChI Key: OMCOUOOGAGOGRF-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 6 167 Activities
Phosphodiesterase 10A 5542 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 339.44 | Molecular Weight (Monoisotopic): 339.2059 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.86 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 10.32 | CX LogP: 1.67 | CX LogD: -0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -0.79 |
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):