| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA215543
Max Phase: Preclinical
Molecular Formula: C20H22N2O5S
Molecular Weight: 402.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C\c1ccco1)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C20H22N2O5S/c23-18(9-8-15-7-4-11-27-15)21-16(10-12-28)19(24)22-17(20(25)26)13-14-5-2-1-3-6-14/h1-9,11,16-17,28H,10,12-13H2,(H,21,23)(H,22,24)(H,25,26)/b9-8-/t16?,17-/m1/s1
Standard InChI Key: FKVGZXUOELBMPA-DKAOMBTBSA-N
Associated Targets(non-human)
Beta-lactamase L1 242 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: 402.47 | Molecular Weight (Monoisotopic): 402.1249 | AlogP: 1.91 | #Rotatable Bonds: 10 |
| Polar Surface Area: 108.64 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 2.04 | CX LogD: -1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.20 |
References
| 1. Sun Q, Law A, Crowder MW, Geysen HM.. (2006) Homo-cysteinyl peptide inhibitors of the L1 metallo-beta-lactamase, and SAR as determined by combinatorial library synthesis., 16 (19): [PMID:16875814] [10.1016/j.bmcl.2006.07.001] |
Source
Source(1):