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ID: ALA2381468
Max Phase: Preclinical
Molecular Formula: C20H19N3O4S2
Molecular Weight: 429.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccs2)nc2sccn12
Standard InChI: InChI=1S/C20H19N3O4S2/c1-10-13(18(24)26-3)15(14(11(2)21-10)19(25)27-4)17-16(12-6-5-8-28-12)22-20-23(17)7-9-29-20/h5-9,15,21H,1-4H3
Standard InChI Key: AGOGEVDLCBOVJP-UHFFFAOYSA-N
Associated Targets(non-human)
Ileum 856 Activities
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: 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 |
|---|
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: 429.52 | Molecular Weight (Monoisotopic): 429.0817 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.93 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.95 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.39 |
References
| 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] |
Source
Source(1):