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ID: ALA3221245
Max Phase: Preclinical
Molecular Formula: C25H29NOS
Molecular Weight: 391.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)SC(C)(C)C)C(c2ccc(C)cc2)C=C(c2ccc(C)cc2)N1
Standard InChI: InChI=1S/C25H29NOS/c1-16-7-11-19(12-8-16)21-15-22(20-13-9-17(2)10-14-20)26-18(3)23(21)24(27)28-25(4,5)6/h7-15,21,26H,1-6H3
Standard InChI Key: LLDHTTUPQLNXDV-UHFFFAOYSA-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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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: 391.58 | Molecular Weight (Monoisotopic): 391.1970 | AlogP: 6.36 | #Rotatable Bonds: 3 |
| 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: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.23 |
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):