| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA383892
Max Phase: Preclinical
Molecular Formula: C18H20N2O4S2
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccsc1
Standard InChI: InChI=1S/C18H20N2O4S2/c21-16(13-7-9-26-11-13)19-14(6-8-25)17(22)20-15(18(23)24)10-12-4-2-1-3-5-12/h1-5,7,9,11,14-15,25H,6,8,10H2,(H,19,21)(H,20,22)(H,23,24)/t14?,15-/m1/s1
Standard InChI Key: AVRHRENIOULTRT-YSSOQSIOSA-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: 392.50 | Molecular Weight (Monoisotopic): 392.0864 | AlogP: 1.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.12 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: -0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -0.79 |
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):