| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4103790
Max Phase: Preclinical
Molecular Formula: C17H18N4O5
Molecular Weight: 358.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)N(CCC#N)C1c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C17H18N4O5/c1-3-26-16(22)14-11(2)19-17(23)20(9-5-8-18)15(14)12-6-4-7-13(10-12)21(24)25/h4,6-7,10,15H,3,5,9H2,1-2H3,(H,19,23)
Standard InChI Key: UJZWRUVZABWVRL-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
Associated Targets(non-human)
Voltage-gated L-type calcium channel alpha-1C subunit 1321 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: 358.35 | Molecular Weight (Monoisotopic): 358.1277 | AlogP: 2.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 1.18 | CX LogD: 1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.47 |
References
| 1. Teleb M, Zhang FX, Farghaly AM, Aboul Wafa OM, Fronczek FR, Zamponi GW, Fahmy H.. (2017) Synthesis of new N3-substituted dihydropyrimidine derivatives as L-/T- type calcium channel blockers., 134 [PMID:28399450] [10.1016/j.ejmech.2017.03.080] |
Source
Source(1):