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ID: ALA5172009
Max Phase: Preclinical
Molecular Formula: C18H18FN5O2
Molecular Weight: 355.37
Associated Items:
Representations
Canonical SMILES: CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cc(C)ccc2F)n1
Standard InChI: InChI=1S/C18H18FN5O2/c1-4-12-9-16(25)22-18(20-12)24-15(8-11(3)23-24)21-17(26)13-7-10(2)5-6-14(13)19/h5-9H,4H2,1-3H3,(H,21,26)(H,20,22,25)
Standard InChI Key: DMYBQBANWFHYSM-UHFFFAOYSA-N
Associated Targets(Human)
Insulin receptor 5558 Activities
Rho-associated protein kinase 1 4723 Activities
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Brain adenylate cyclase 1 372 Activities
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Adenylate cyclase type VIII 190 Activities
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HEK293 82097 Activities
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Adenylate cyclase type II 148 Activities
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Adenylate cyclase type V 137 Activities
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Mu opioid receptor 19785 Activities
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Kappa opioid receptor 16155 Activities
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Delta opioid receptor 15096 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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HERG 29587 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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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: 355.37 | Molecular Weight (Monoisotopic): 355.1445 | AlogP: 2.53 | #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: 7.62 | CX Basic pKa: 1.86 | CX LogP: 2.54 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -2.62 |
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):