| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214517
Max Phase: Preclinical
Molecular Formula: C29H32N2O5S
Molecular Weight: 520.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(C)c1OCc1ccccc1
Standard InChI: InChI=1S/C29H32N2O5S/c1-19-15-23(16-20(2)26(19)36-18-22-11-7-4-8-12-22)27(32)30-24(13-14-37)28(33)31-25(29(34)35)17-21-9-5-3-6-10-21/h3-12,15-16,24-25,37H,13-14,17-18H2,1-2H3,(H,30,32)(H,31,33)(H,34,35)/t24?,25-/m1/s1
Standard InChI Key: OZQSSEDRYOVLSY-WUBHUQEYSA-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: 520.65 | Molecular Weight (Monoisotopic): 520.2032 | AlogP: 4.11 | #Rotatable Bonds: 12 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.71 | CX Basic pKa: | CX LogP: 5.07 | CX LogD: 1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.27 | 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):