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ID: ALA3221247
Max Phase: Preclinical
Molecular Formula: C26H29NOS
Molecular Weight: 403.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)SC(C)(C)C)C(/C(C)=C/c2ccccc2)C=C(c2ccccc2)N1
Standard InChI: InChI=1S/C26H29NOS/c1-18(16-20-12-8-6-9-13-20)22-17-23(21-14-10-7-11-15-21)27-19(2)24(22)25(28)29-26(3,4)5/h6-17,22,27H,1-5H3/b18-16+
Standard InChI Key: MKONNNAFOIOGDI-FBMGVBCBSA-N
Associated Targets(Human)
SH-SY5Y 11521 Activities
Voltage-gated L-type calcium channel alpha-1D subunit 39 Activities
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Associated Targets(non-human)
Voltage-gated L-type calcium channel alpha-1C subunit 1321 Activities
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Hippocampus 432 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: 403.59 | Molecular Weight (Monoisotopic): 403.1970 | AlogP: 6.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.78 | CX LogD: 5.78 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -0.25 |
References
| 1. Tenti G, Egea J, Villarroya M, Leon R, Fernandez JC, Padin JF, Sridharan V, Ramos MT, Menendez JC. (2013) Identification of 4,6-diaryl-1,4-dihydropyridines as a new class of neuroprotective agents, 4 (3): [10.1039/C3MD20345J] |
| 2. 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):