ID: ALA2286784
Chembl Id: CHEMBL2286784
PubChem CID: 11334832
Max Phase: Preclinical
Molecular Formula: C12H22N2O3S
Molecular Weight: 274.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCCC1NC(=O)NC1CCCCCC(=O)O
Standard InChI: InChI=1S/C12H22N2O3S/c1-18-8-7-10-9(13-12(17)14-10)5-3-2-4-6-11(15)16/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
Standard InChI Key: AMUUVISIVIZLBP-UHFFFAOYSA-N
| 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: 274.39 | Molecular Weight (Monoisotopic): 274.1351 | AlogP: 1.82 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.43 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.47 | CX Basic pKa: | CX LogP: 1.38 | CX LogD: -1.45 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: 0.37 |
| 1. Nudelman A, Marcovici-Mizrahi D, Nudelman A, Flint D, Wittenbach V. (2004) Inhibitors of biotin biosynthesis as potential herbicides, 60 (8): [10.1016/j.tet.2003.12.047] |
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