| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3913452
Max Phase: Preclinical
Molecular Formula: C11H18N4O6S
Molecular Weight: 334.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)N1CCNCC1
Standard InChI: InChI=1S/C11H18N4O6S/c16-10(13-5-3-12-4-6-13)9-2-1-8-7-14(9)11(17)15(8)21-22(18,19)20/h8-9,12H,1-7H2,(H,18,19,20)/t8-,9+/m1/s1
Standard InChI Key: PJEPRDICHXEIAI-BDAKNGLRSA-N
Associated Targets(non-human)
KPC-2 Beta-lactamase (208 Activities)
ampC Beta-lactamase (146 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 334.35 | Molecular Weight (Monoisotopic): 334.0947 | AlogP: -1.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.49 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.94 | CX Basic pKa: 7.82 | CX LogP: -3.07 | CX LogD: -3.20 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -0.53 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):