| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1159784
Max Phase: Preclinical
Molecular Formula: C17H21N2O7PS
Molecular Weight: 428.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(O)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
Standard InChI: InChI=1S/C17H21N2O7PS/c1-17(2)13(16(22)26-27(23,24)25-3)19-14(21)12(15(19)28-17)18-11(20)9-10-7-5-4-6-8-10/h4-8,12-13,15H,9H2,1-3H3,(H,18,20)(H,23,24)/t12-,13+,15-/m1/s1
Standard InChI Key: CSJXYTQNYIGPJZ-VNHYZAJKSA-N
Associated Targets(non-human)
Beta-lactamase TEM 457 Activities
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: 428.40 | Molecular Weight (Monoisotopic): 428.0807 | AlogP: 1.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.24 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.84 | CX Basic pKa: | CX LogP: 0.80 | CX LogD: -1.57 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: 0.31 |
References
| 1. Song Y, Kluger R. (1994) Benzylpenicillin methyl phosphate. A penicillin prodrug that inactivates RTEM -lactamase, 4 (10): [10.1016/S0960-894X(01)80335-8] |
Source
Source(1):