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ID: ALA3260888
Max Phase: Preclinical
Molecular Formula: C23H25NO2
Molecular Weight: 347.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC1=C(C(=O)OCC)C(c2ccccc2)C=C(c2ccccc2)N1
Standard InChI: InChI=1S/C23H25NO2/c1-3-11-20-22(23(25)26-4-2)19(17-12-7-5-8-13-17)16-21(24-20)18-14-9-6-10-15-18/h5-10,12-16,19,24H,3-4,11H2,1-2H3
Standard InChI Key: BQEPENVGAYBSNO-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated L-type calcium channel alpha-1D subunit 39 Activities
SH-SY5Y 11521 Activities
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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: 347.46 | Molecular Weight (Monoisotopic): 347.1885 | AlogP: 5.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.21 |
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):