ID: ALA1818517
Chembl Id: CHEMBL1818517
PubChem CID: 56666098
Max Phase: Preclinical
Molecular Formula: C11H21NO3S
Molecular Weight: 247.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCSC[C@H]1NC(=O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H21NO3S/c1-2-3-4-5-6-16-7-8-9(13)10(14)11(15)12-8/h8-10,13-14H,2-7H2,1H3,(H,12,15)/t8-,9-,10-/m1/s1
Standard InChI Key: SVJFDJTWUKPLLN-OPRDCNLKSA-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: 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: 247.36 | Molecular Weight (Monoisotopic): 247.1242 | AlogP: 0.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.81 | CX Basic pKa: ┄ | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: 0.62 |
| 1. Malladi VL, Sobczak AJ, Maricic N, Murugapiran SK, Schneper L, Makemson J, Mathee K, Wnuk SF.. (2011) Substituted lactam and cyclic azahemiacetals modulate Pseudomonas aeruginosa quorum sensing., 19 (18): [PMID:21855349] [10.1016/j.bmc.2011.07.044] |
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