ID: ALA1818514
Chembl Id: CHEMBL1818514
PubChem CID: 56666096
Max Phase: Preclinical
Molecular Formula: C11H23NOS
Molecular Weight: 217.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCSC[C@@H]1CCC(O)N1
Standard InChI: InChI=1S/C11H23NOS/c1-2-3-4-5-8-14-9-10-6-7-11(13)12-10/h10-13H,2-9H2,1H3/t10-,11?/m0/s1
Standard InChI Key: HMXOJIGJGBZOPQ-VUWPPUDQSA-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 |
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| Molecular Weight: 217.38 | Molecular Weight (Monoisotopic): 217.1500 | AlogP: 2.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.90 | CX Basic pKa: 9.90 | CX LogP: 2.58 | CX LogD: 0.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.64 | Np Likeness Score: 0.60 |
| 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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