| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203795
Max Phase: Preclinical
Molecular Formula: C18H19N5O2
Molecular Weight: 337.38
Associated Items:
Representations
Canonical SMILES: CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2C)n1
Standard InChI: InChI=1S/C18H19N5O2/c1-4-13-10-16(24)21-18(19-13)23-15(9-12(3)22-23)20-17(25)14-8-6-5-7-11(14)2/h5-10H,4H2,1-3H3,(H,20,25)(H,19,21,24)
Standard InChI Key: KHFWMULAIBSQOR-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 |
|---|
Properties
| Molecular Weight: 337.38 | Molecular Weight (Monoisotopic): 337.1539 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.47 | CX Basic pKa: 1.86 | CX LogP: 2.39 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -2.37 |
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):