ID: ALA4294368
Chembl Id: CHEMBL4294368
PubChem CID: 145993702
Max Phase: Preclinical
Molecular Formula: C14H18N2O2S2
Molecular Weight: 310.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCSc1ccc2nc(NC(=O)CCOC)sc2c1
Standard InChI: InChI=1S/C14H18N2O2S2/c1-3-8-19-10-4-5-11-12(9-10)20-14(15-11)16-13(17)6-7-18-2/h4-5,9H,3,6-8H2,1-2H3,(H,15,16,17)
Standard InChI Key: FWJVHIOGNPJASD-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: 310.44 | Molecular Weight (Monoisotopic): 310.0810 | AlogP: 3.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.91 | CX Basic pKa: ┄ | CX LogP: 3.50 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -2.63 |
| 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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