ID: ALA438024
Chembl Id: CHEMBL438024
PubChem CID: 24823575
Max Phase: Preclinical
Molecular Formula: C24H25N3O6S
Molecular Weight: 483.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)ccc2OC)nc2sccn12
Standard InChI: InChI=1S/C24H25N3O6S/c1-12-17(22(28)32-5)19(18(13(2)25-12)23(29)33-6)21-20(26-24-27(21)9-10-34-24)15-11-14(30-3)7-8-16(15)31-4/h7-11,19,25H,1-6H3
Standard InChI Key: XSPXMNKPLQUBTQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 483.55 | Molecular Weight (Monoisotopic): 483.1464 | AlogP: 3.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.39 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.14 | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -0.93 |
| 1. Budriesi R, Ioan P, Locatelli A, Cosconati S, Leoni A, Ugenti MP, Andreani A, Di Toro R, Bedini A, Spampinato S, Marinelli L, Novellino E, Chiarini A.. (2008) Imidazo[2,1-b]thiazole system: a scaffold endowing dihydropyridines with selective cardiodepressant activity., 51 (6): [PMID:18303827] [10.1021/jm070681+] |
| 2. 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] |
| 3. 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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