ID: ALA4283579
Chembl Id: CHEMBL4283579
PubChem CID: 145991657
Max Phase: Preclinical
Molecular Formula: C13H16N2O2S2
Molecular Weight: 296.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOC(=O)Nc1nc2ccc(SCC)cc2s1
Standard InChI: InChI=1S/C13H16N2O2S2/c1-3-7-17-13(16)15-12-14-10-6-5-9(18-4-2)8-11(10)19-12/h5-6,8H,3-4,7H2,1-2H3,(H,14,15,16)
Standard InChI Key: XEIHOFVGKVZZOV-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: 296.42 | Molecular Weight (Monoisotopic): 296.0653 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| 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: 12.10 | CX Basic pKa: 1.11 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -2.56 |
| 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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