ID: ALA4283118
Chembl Id: CHEMBL4283118
PubChem CID: 145979790
Max Phase: Preclinical
Molecular Formula: C14H18N2O2S2
Molecular Weight: 310.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCSc1ccc2nc(NC(=O)COC)sc2c1
Standard InChI: InChI=1S/C14H18N2O2S2/c1-3-4-7-19-10-5-6-11-12(8-10)20-14(15-11)16-13(17)9-18-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16,17)
Standard InChI Key: FJFNEETZRZJLEM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: 7.64 | CX Basic pKa: ┄ | CX LogP: 3.71 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -2.73 |
| 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] |
Source(1):
