ID: ALA1818512
Chembl Id: CHEMBL1818512
PubChem CID: 56659135
Max Phase: Preclinical
Molecular Formula: C17H33NOS
Molecular Weight: 299.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCSC[C@@H]1CCC(=O)N1
Standard InChI: InChI=1S/C17H33NOS/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-16-12-13-17(19)18-16/h16H,2-15H2,1H3,(H,18,19)/t16-/m0/s1
Standard InChI Key: KWFCNZVIHLBUBV-INIZCTEOSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 299.52 | Molecular Weight (Monoisotopic): 299.2283 | AlogP: 4.92 | #Rotatable Bonds: 13 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -0.03 |
| 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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