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ID: ALA3924897
Max Phase: Preclinical
Molecular Formula: C20H25N4O2+
Molecular Weight: 353.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N)ccc1-c1cc2c(c(=O)[nH]1)C(C1CCCCC1)N=[N+]2C
Standard InChI: InChI=1S/C20H24N4O2/c1-24-16-11-15(14-9-8-13(21)10-17(14)26-2)22-20(25)18(16)19(23-24)12-6-4-3-5-7-12/h8-12,19H,3-7H2,1-2H3,(H2-,21,22,25)/p+1
Standard InChI Key: MEQLCCSBIKIYJU-UHFFFAOYSA-O
Associated Targets(Human)
Phosphodiesterase 7B 96 Activities
Phosphodiesterase 7A 1104 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: 353.45 | Molecular Weight (Monoisotopic): 353.1972 | AlogP: 3.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.46 | CX Basic pKa: 3.74 | CX LogP: -1.27 | CX LogD: -1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: 0.09 |
References
| 1. (2014) Use of PDE7 inhibitors for the treatment of movement disorders, |
Source
Source(1):