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ID: ALA3670399
Max Phase: Preclinical
Molecular Formula: C19H23N5O2
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N)ccc1-c1nc2c(C)nn(C3CCCCC3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C19H23N5O2/c1-11-16-17(24(23-11)13-6-4-3-5-7-13)19(25)22-18(21-16)14-9-8-12(20)10-15(14)26-2/h8-10,13H,3-7,20H2,1-2H3,(H,21,22,25)
Standard InChI Key: BBEQXRUPYAKWEQ-UHFFFAOYSA-N
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: 353.43 | Molecular Weight (Monoisotopic): 353.1852 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 3.27 | CX LogP: 1.92 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.99 |
References
| 1. (2014) Use of PDE7 inhibitors for the treatment of movement disorders, |
Source
Source(1):