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ID: ALA3260896
Max Phase: Preclinical
Molecular Formula: C21H19ClN2O4
Molecular Weight: 398.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C21H19ClN2O4/c1-3-28-21(25)20-13(2)23-18(14-8-10-15(22)11-9-14)12-17(20)16-6-4-5-7-19(16)24(26)27/h4-12,17,23H,3H2,1-2H3
Standard InChI Key: GGALZRHFGYBGFJ-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated L-type calcium channel alpha-1D subunit 39 Activities
SH-SY5Y 11521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Voltage-gated L-type calcium channel alpha-1C subunit 1321 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: 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: 398.85 | Molecular Weight (Monoisotopic): 398.1033 | AlogP: 4.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -0.86 |
References
| 1. Tenti G, Parada E, León R, Egea J, Martínez-Revelles S, Briones AM, Sridharan V, López MG, Ramos MT, Menéndez JC.. (2014) New 5-unsubstituted dihydropyridines with improved CaV1.3 selectivity as potential neuroprotective agents against ischemic injury., 57 (10): [PMID:24754640] [10.1021/jm500263v] |
Source
Source(1):