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ID: ALA4094921
Max Phase: Preclinical
Molecular Formula: C17H19N3O7
Molecular Weight: 377.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)O)C1c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C17H19N3O7/c1-3-27-16(23)14-10(2)18-17(24)19(8-7-13(21)22)15(14)11-5-4-6-12(9-11)20(25)26/h4-6,9,15H,3,7-8H2,1-2H3,(H,18,24)(H,21,22)
Standard InChI Key: MGTYQRRJACHXHO-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: 377.35 | Molecular Weight (Monoisotopic): 377.1223 | AlogP: 1.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 139.08 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 1.12 | CX LogD: -2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.13 |
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):