ID: ALA4279231
Chembl Id: CHEMBL4279231
PubChem CID: 145980302
Max Phase: Preclinical
Molecular Formula: C13H16N2O2S2
Molecular Weight: 296.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCSc1ccc2nc(NC(=O)COC)sc2c1
Standard InChI: InChI=1S/C13H16N2O2S2/c1-3-6-18-9-4-5-10-11(7-9)19-13(14-10)15-12(16)8-17-2/h4-5,7H,3,6,8H2,1-2H3,(H,14,15,16)
Standard InChI Key: HXMSORVNLQJOBK-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: 296.42 | Molecular Weight (Monoisotopic): 296.0653 | AlogP: 3.38 | #Rotatable Bonds: 6 |
| 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: 7.64 | CX Basic pKa: ┄ | CX LogP: 3.27 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -2.87 |
| 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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