| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4448086
Max Phase: Preclinical
Molecular Formula: C28H28N4O8S
Molecular Weight: 580.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1c(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sccn12
Standard InChI: InChI=1S/C28H28N4O8S/c1-7-10-39-26(33)21-15(3)29-16(4)22(27(34)40-11-8-2)23(21)25-24(30-28-31(25)9-12-41-28)17-13-20(38-6)18(32(35)36)14-19(17)37-5/h7-9,12-14,23,29H,1-2,10-11H2,3-6H3
Standard InChI Key: UZPAUTASJLUGSV-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)
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Left atrium (264 Activities)
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Right atrium (265 Activities)
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Aorta (327 Activities)
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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: 580.62 | Molecular Weight (Monoisotopic): 580.1628 | AlogP: 4.68 | #Rotatable Bonds: 11 |
| Polar Surface Area: 143.53 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.12 | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: -0.99 |
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):