| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3960469
Max Phase: Preclinical
Molecular Formula: C14H24N4O7S
Molecular Weight: 392.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(CO)C1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Standard InChI: InChI=1S/C14H24N4O7S/c19-8-11(9-3-5-15-6-4-9)16-13(20)12-2-1-10-7-17(12)14(21)18(10)25-26(22,23)24/h9-12,15,19H,1-8H2,(H,16,20)(H,22,23,24)/t10-,11?,12+/m1/s1
Standard InChI Key: UUNJCQPBTVXPKQ-LWALXPGCSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 392.43 | Molecular Weight (Monoisotopic): 392.1366 | AlogP: -1.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 148.51 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.97 | CX Basic pKa: 10.05 | CX LogP: -3.28 | CX LogD: -3.28 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 0.13 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):