ID: ALA2164520
Chembl Id: CHEMBL2164520
PubChem CID: 71455087
Max Phase: Preclinical
Molecular Formula: C14H18N4O4S
Molecular Weight: 338.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCn1ncc(-c2ccccc2)n1)(C(=O)NO)S(C)(=O)=O
Standard InChI: InChI=1S/C14H18N4O4S/c1-14(13(19)17-20,23(2,21)22)8-9-18-15-10-12(16-18)11-6-4-3-5-7-11/h3-7,10,20H,8-9H2,1-2H3,(H,17,19)
Standard InChI Key: WTIQKPJDDGRLJD-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: 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: 338.39 | Molecular Weight (Monoisotopic): 338.1049 | AlogP: 0.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.67 | CX Basic pKa: 0.12 | CX LogP: 0.12 | CX LogD: 0.09 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.77 |
| 1. McAllister LA, Montgomery JI, Abramite JA, Reilly U, Brown MF, Chen JM, Barham RA, Che Y, Chung SW, Menard CA, Mitton-Fry M, Mullins LM, Noe MC, O'Donnell JP, Oliver RM, Penzien JB, Plummer M, Price LM, Shanmugasundaram V, Tomaras AP, Uccello DP.. (2012) Heterocyclic methylsulfone hydroxamic acid LpxC inhibitors as Gram-negative antibacterial agents., 22 (22): [PMID:23046961] [10.1016/j.bmcl.2012.09.058] |
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