ID: ALA4290978
Chembl Id: CHEMBL4290978
PubChem CID: 145989569
Max Phase: Preclinical
Molecular Formula: C16H22N2OS2
Molecular Weight: 322.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCSc1ccc2nc(NC(=O)CCCC)sc2c1
Standard InChI: InChI=1S/C16H22N2OS2/c1-3-5-7-15(19)18-16-17-13-9-8-12(11-14(13)21-16)20-10-6-4-2/h8-9,11H,3-7,10H2,1-2H3,(H,17,18,19)
Standard InChI Key: QQQNDDSHDGQDAY-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: 322.50 | Molecular Weight (Monoisotopic): 322.1174 | AlogP: 5.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.93 | CX Basic pKa: ┄ | CX LogP: 5.47 | CX LogD: 5.37 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -2.35 |
| 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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