ID: ALA2251843
Chembl Id: CHEMBL2251843
Cas Number: 52888-80-9
PubChem CID: 62020
Product Number: P114966
Max Phase: Preclinical
Molecular Formula: C14H21NOS
Molecular Weight: 251.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCC)C(=O)SCc1ccccc1
Standard InChI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
Standard InChI Key: NQLVQOSNDJXLKG-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: Yes | 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 |
|---|
| Molecular Weight: 251.39 | Molecular Weight (Monoisotopic): 251.1344 | AlogP: 4.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 20.31 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: -1.12 |
| 1. Kaloumenos NS, Tsioni VC, Daliani EG, Papavassileiou SE, Vassileiou AG, Laoutidou PN, Eleftherohorinos IG.. (2012) Multiple Pro-197 substitutions in the acetolactate synthase of rigid ryegrass (Lolium rigidum) and their impact on chlorsulfuron activity and plant growth, 38 [10.1016/j.cropro.2012.03.002] |
| 2. Tind T, Mathiesen TJ, Jensen JE, Ritz C, Streibig JC.. (2009) Using a selectivity index to evaluate logarithmic spraying in grass seed crops., 65 (11): [PMID:19655396] [10.1002/ps.1819] |
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