ID: ALA5267863
Chembl Id: CHEMBL5267863
Max Phase: Preclinical
Molecular Formula: C9H15NO2S
Molecular Weight: 201.29
Associated Items:
Canonical SMILES: CCCCC(=O)N[C@H]1CCSC1=O
Standard InChI: InChI=1S/C9H15NO2S/c1-2-3-4-8(11)10-7-5-6-13-9(7)12/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
Standard InChI Key: OTSTYTLNRMJEFY-ZETCQYMHSA-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: | 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: 201.29 | Molecular Weight (Monoisotopic): 201.0823 | AlogP: 1.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.81 | CX Basic pKa: ┄ | CX LogP: 1.16 | CX LogD: 1.16 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.75 | Np Likeness Score: -1.01 |
| 1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C.. (2021) Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review., 226 [PMID:34626877] [10.1016/j.ejmech.2021.113864] |
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