ID: ALA4283166
Chembl Id: CHEMBL4283166
PubChem CID: 145981826
Max Phase: Preclinical
Molecular Formula: C15H20N2O2S2
Molecular Weight: 324.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOC(=O)Nc1nc2ccc(SCC(C)C)cc2s1
Standard InChI: InChI=1S/C15H20N2O2S2/c1-4-7-19-15(18)17-14-16-12-6-5-11(8-13(12)21-14)20-9-10(2)3/h5-6,8,10H,4,7,9H2,1-3H3,(H,16,17,18)
Standard InChI Key: WTYCMNNUZGXQEQ-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: 324.47 | Molecular Weight (Monoisotopic): 324.0966 | AlogP: 5.00 | #Rotatable Bonds: 6 |
| 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: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -2.18 |
| 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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