| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA386100
Max Phase: Preclinical
Molecular Formula: C18H21N3O4S
Molecular Weight: 375.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc[nH]c1
Standard InChI: InChI=1S/C18H21N3O4S/c22-16(13-6-8-19-11-13)20-14(7-9-26)17(23)21-15(18(24)25)10-12-4-2-1-3-5-12/h1-6,8,11,14-15,19,26H,7,9-10H2,(H,20,22)(H,21,23)(H,24,25)/t14?,15-/m1/s1
Standard InChI Key: ZJVBLPMNRPISGI-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: 375.45 | Molecular Weight (Monoisotopic): 375.1253 | AlogP: 1.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.29 | Molecular Species: ACID | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.79 | CX Basic pKa: | CX LogP: 1.56 | CX LogD: -1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -0.24 |
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):