| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA385145
Max Phase: Preclinical
Molecular Formula: C20H22N4O5S
Molecular Weight: 430.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cccc(C(=O)O)n1
Standard InChI: InChI=1S/C20H22N4O5S/c21-17(25)16(11-12-5-2-1-3-6-12)24-19(27)14(9-10-30)23-18(26)13-7-4-8-15(22-13)20(28)29/h1-8,14,16,30H,9-11H2,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/t14?,16-/m1/s1
Standard InChI Key: SQJPEHITWWKEFP-BZSJEYESSA-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: 430.49 | Molecular Weight (Monoisotopic): 430.1311 | AlogP: 0.41 | #Rotatable Bonds: 10 |
| Polar Surface Area: 151.48 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 5.37 | CX LogP: -1.02 | CX LogD: -2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -0.36 |
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):