| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA575527
Max Phase: Preclinical
Molecular Formula: C11H15NO4
Molecular Weight: 225.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1C(=O)N2CC1CC(OC)=C2C(=O)O
Standard InChI: InChI=1S/C11H15NO4/c1-3-7-6-4-8(16-2)9(11(14)15)12(5-6)10(7)13/h6-7H,3-5H2,1-2H3,(H,14,15)
Standard InChI Key: PYSYMYSZJUFVOS-UHFFFAOYSA-N
Associated Targets(non-human)
Penicillin-binding protein 2X 99 Activities
Penicillin-binding protein 2x 156 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: 225.24 | Molecular Weight (Monoisotopic): 225.1001 | AlogP: 0.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: | CX LogP: -0.24 | CX LogD: -3.50 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 0.73 |
References
| 1. Miguet L, Zervosen A, Gerards T, Pasha FA, Luxen A, Distèche-Nguyen M, Thomas A.. (2009) Discovery of new inhibitors of resistant Streptococcus pneumoniae penicillin binding protein (PBP) 2x by structure-based virtual screening., 52 (19): [PMID:19746934] [10.1021/jm900625q] |
Source
Source(1):