ID: ALA2381582
Chembl Id: CHEMBL2381582
PubChem CID: 71662767
Max Phase: Preclinical
Molecular Formula: C26H29N3O6S
Molecular Weight: 511.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cc(OC)ccc2OC)nc2sccn12
Standard InChI: InChI=1S/C26H29N3O6S/c1-7-34-24(30)19-14(3)27-15(4)20(25(31)35-8-2)21(19)23-22(28-26-29(23)11-12-36-26)17-13-16(32-5)9-10-18(17)33-6/h9-13,21,27H,7-8H2,1-6H3
Standard InChI Key: OMPPRMBNNMMBOH-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 511.60 | Molecular Weight (Monoisotopic): 511.1777 | AlogP: 4.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.39 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.14 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -0.98 |
| 1. Locatelli A, Cosconati S, Micucci M, Leoni A, Marinelli L, Bedini A, Ioan P, Spampinato SM, Novellino E, Chiarini A, Budriesi R.. (2013) Ligand based approach to L-type calcium channel by imidazo[2,1-b]thiazole-1,4-dihydropyridines: from heart activity to brain affinity., 56 (10): [PMID:23586669] [10.1021/jm301839q] |
| 2. 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] |
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