| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193391
Max Phase: Preclinical
Molecular Formula: C15H15N5O3
Molecular Weight: 313.32
Associated Items:
Representations
Canonical SMILES: CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccco2)n1
Standard InChI: InChI=1S/C15H15N5O3/c1-3-10-8-13(21)18-15(16-10)20-12(7-9(2)19-20)17-14(22)11-5-4-6-23-11/h4-8H,3H2,1-2H3,(H,17,22)(H,16,18,21)
Standard InChI Key: QBGUFVIGTFHVEL-UHFFFAOYSA-N
Associated Targets(Human)
Brain adenylate cyclase 1 372 Activities
Adenylate cyclase type VIII 190 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: | 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: 313.32 | Molecular Weight (Monoisotopic): 313.1175 | AlogP: 1.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.47 | CX Basic pKa: 1.83 | CX LogP: 0.94 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -2.63 |
References
| 1. Scott JA, Soto-Velasquez M, Hayes MP, LaVigne JE, Miller HR, Kaur J, Ejendal KFK, Watts VJ, Flaherty DP.. (2022) Optimization of a Pyrimidinone Series for Selective Inhibition of Ca2+/Calmodulin-Stimulated Adenylyl Cyclase 1 Activity for the Treatment of Chronic Pain., 65 (6.0): [PMID:35271288] [10.1021/acs.jmedchem.1c01759] |
Source
Source(1):