| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA281444
Max Phase: Preclinical
Molecular Formula: C20H21N3O5S
Molecular Weight: 415.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(-c4ccccc4)noc3C)[C@H]2SC1(C)C
Standard InChI: InChI=1S/C20H21N3O5S/c1-10-12(13(22-28-10)11-8-6-5-7-9-11)16(24)21-14-17(25)23-15(19(26)27-4)20(2,3)29-18(14)23/h5-9,14-15,18H,1-4H3,(H,21,24)/t14-,15+,18-/m1/s1
Standard InChI Key: OUIFFUJXNMDTRR-RVKKMQEKSA-N
Associated Targets(non-human)
Beta-lactamase OXA-9 15 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: 415.47 | Molecular Weight (Monoisotopic): 415.1202 | AlogP: 1.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -0.27 |
References
| 1. Blanpain PC, Nagy JB, Laurent GH, Durant FV.. (1980) A multifaceted approach to the study of the side-chain conformation in beta-lactamase-resistant penicillins., 23 (12): [PMID:6969804] [10.1021/jm00186a002] |
Source
Source(1):