| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA383956
Max Phase: Preclinical
Molecular Formula: C20H21N3O6S
Molecular Weight: 431.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccnc1C(=O)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C20H21N3O6S/c24-17(23-15(20(28)29)11-12-5-2-1-3-6-12)14(8-10-30)22-18(25)16-13(19(26)27)7-4-9-21-16/h1-7,9,14-15,30H,8,10-11H2,(H,22,25)(H,23,24)(H,26,27)(H,28,29)/t14?,15-/m1/s1
Standard InChI Key: MZMIRMODVHFKDK-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: 431.47 | Molecular Weight (Monoisotopic): 431.1151 | AlogP: 1.01 | #Rotatable Bonds: 10 |
| Polar Surface Area: 145.69 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.30 | CX Basic pKa: 1.68 | CX LogP: 1.10 | CX LogD: -5.08 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -0.26 |
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):