| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4450192
Max Phase: Preclinical
Molecular Formula: C25H25ClN4O6S
Molecular Weight: 545.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc(C)cn12
Standard InChI: InChI=1S/C25H25ClN4O6S/c1-6-35-23(31)18-13(4)27-14(5)19(24(32)36-7-2)20(18)22-21(28-25-29(22)11-12(3)37-25)15-8-9-16(26)17(10-15)30(33)34/h8-11,20,27H,6-7H2,1-5H3
Standard InChI Key: ZQGPQYUMWPOYMF-UHFFFAOYSA-N
Associated Targets(Human)
CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)
Associated Targets(non-human)
Cacna1c Voltage-gated L-type calcium channel (1164 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Left atrium (264 Activities)
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Right atrium (265 Activities)
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Aorta (327 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: Unknown | 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: 545.02 | Molecular Weight (Monoisotopic): 544.1183 | AlogP: 5.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.07 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.60 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -1.38 |
References
| 1. Leoni A, Frosini M, Locatelli A, Micucci M, Carotenuto C, Durante M, Cosconati S, Budriesi R.. (2019) 4-Imidazo[2,1-b]thiazole-1,4-DHPs and neuroprotection: preliminary study in hits searching., 169 [PMID:30861492] [10.1016/j.ejmech.2019.02.075] |
Source
Source(1):