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ID: ALA3260894
Max Phase: Preclinical
Molecular Formula: C21H20N2O4
Molecular Weight: 364.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C21H20N2O4/c1-3-27-21(24)20-14(2)22-19(16-7-5-4-6-8-16)13-18(20)15-9-11-17(12-10-15)23(25)26/h4-13,18,22H,3H2,1-2H3
Standard InChI Key: YYVSBISRUIKORF-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: 364.40 | Molecular Weight (Monoisotopic): 364.1423 | AlogP: 4.16 | #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: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -0.63 |
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):