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ID: ALA516604
Max Phase: Preclinical
Molecular Formula: C11H16N4O3
Molecular Weight: 252.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
Standard InChI: InChI=1S/C11H16N4O3/c1-6(2)5-15-8-7(12-10(13-8)18-4)9(16)14(3)11(15)17/h6H,5H2,1-4H3,(H,12,13)
Standard InChI Key: ZJXVOPCDMXSVJP-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 3 1749 Activities
Phosphodiesterase 5A 5113 Activities
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Associated Targets(non-human)
Phosphodiesterase 1 205 Activities
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Phosphodiesterase 2A 55 Activities
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Phosphodiesterase 4 578 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: 252.27 | Molecular Weight (Monoisotopic): 252.1222 | AlogP: 0.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.91 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.04 | CX Basic pKa: | CX LogP: 1.00 | CX LogD: 0.10 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -0.88 |
References
| 1. Pitts WJ, Vaccaro W, Huynh T, Leftheris K, Roberge JY, Barbosa J, Guo J, Brown B, Watson A, Donaldson K, Starling GC, Kiener PA, Poss MA, Dodd JH, Barrish JC.. (2004) Identification of purine inhibitors of phosphodiesterase 7 (PDE7)., 14 (11): [PMID:15125967] [10.1016/j.bmcl.2004.03.021] |
| 2. Grice CA, Tays KL, Savall BM, Wei J, Butler CR, Axe FU, Bembenek SD, Fourie AM, Dunford PJ, Lundeen K, Coles F, Xue X, Riley JP, Williams KN, Karlsson L, Edwards JP.. (2008) Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity., 51 (14): [PMID:18588282] [10.1021/jm701575k] |
Source
Source(1):