| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA215840
Max Phase: Preclinical
Molecular Formula: C19H23N3O4S
Molecular Weight: 389.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cccc1C(=O)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C19H23N3O4S/c1-22-10-5-8-16(22)18(24)20-14(9-11-27)17(23)21-15(19(25)26)12-13-6-3-2-4-7-13/h2-8,10,14-15,27H,9,11-12H2,1H3,(H,20,24)(H,21,23)(H,25,26)/t14?,15-/m1/s1
Standard InChI Key: QDUCCIBEJQJJKA-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: 389.48 | Molecular Weight (Monoisotopic): 389.1409 | AlogP: 1.26 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.43 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 1.70 | CX LogD: -1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -0.51 |
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):