ID: ALA4291430
Chembl Id: CHEMBL4291430
PubChem CID: 145986672
Max Phase: Preclinical
Molecular Formula: C16H22N2O2S2
Molecular Weight: 338.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCSc1ccc2nc(NC(=O)OCCC)sc2c1
Standard InChI: InChI=1S/C16H22N2O2S2/c1-3-5-6-10-21-12-7-8-13-14(11-12)22-15(17-13)18-16(19)20-9-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,18,19)
Standard InChI Key: UEOFLOXLGYPBMS-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 |
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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: 338.50 | Molecular Weight (Monoisotopic): 338.1123 | AlogP: 5.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.10 | CX Basic pKa: 1.11 | CX LogP: 5.83 | CX LogD: 5.83 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -2.11 |
| 1. Videnović M, Mojsin M, Stevanović M, Opsenica I, Srdić-Rajić T, Šolaja B.. (2018) Benzothiazole carbamates and amides as antiproliferative species., 157 [PMID:30179747] [10.1016/j.ejmech.2018.08.067] |
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