ID: ALA4247611
Chembl Id: CHEMBL4247611
PubChem CID: 145984558
Max Phase: Preclinical
Molecular Formula: C21H21N3S2
Molecular Weight: 379.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCN(c2cc(-c3cccs3)c3nc(-c4cccs4)cn3c2)CC1
Standard InChI: InChI=1S/C21H21N3S2/c1-15-6-8-23(9-7-15)16-12-17(19-4-2-10-25-19)21-22-18(14-24(21)13-16)20-5-3-11-26-20/h2-5,10-15H,6-9H2,1H3
Standard InChI Key: YJZACXKDSZKXAC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 379.55 | Molecular Weight (Monoisotopic): 379.1177 | AlogP: 6.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.58 | CX LogP: 5.24 | CX LogD: 5.23 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -1.48 |
| 1. Güçlü D, Kuzu B, Tozlu İ, Taşpınar F, Canpınar H, Taşpınar M, Menges N.. (2018) Synthesis of novel imidazopyridines and their biological evaluation as potent anticancer agents: A promising candidate for glioblastoma., 28 (15): [PMID:30042044] [10.1016/j.bmcl.2018.06.033] |
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