| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4436823
Max Phase: Preclinical
Molecular Formula: C17H24N6O3
Molecular Weight: 360.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)NC1CCOC1
Standard InChI: InChI=1S/C17H24N6O3/c1-10(15(24)20-11-6-7-26-9-11)19-17-21-14-13(16(25)22-17)8-18-23(14)12-4-2-3-5-12/h8,10-12H,2-7,9H2,1H3,(H,20,24)(H2,19,21,22,25)/t10-,11?/m1/s1
Standard InChI Key: PXAODIKTYVKVME-NFJWQWPMSA-N
Associated Targets(Human)
Phosphodiesterase 1B 178 Activities
Phosphodiesterase 9A 1131 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: Unknown | 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: 360.42 | Molecular Weight (Monoisotopic): 360.1910 | AlogP: 0.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 1.63 | CX LogP: 0.01 | CX LogD: 0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.30 |
References
| 1. Wu Y, Zhou Q, Zhang T, Li Z, Chen YP, Zhang P, Yu YF, Geng H, Tian YJ, Zhang C, Wang Y, Chen JW, Chen Y, Luo HB.. (2019) Discovery of Potent, Selective, and Orally Bioavailable Inhibitors against Phosphodiesterase-9, a Novel Target for the Treatment of Vascular Dementia., 62 (8): [PMID:30916555] [10.1021/acs.jmedchem.8b01041] |
Source
Source(1):