| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA384331
Max Phase: Preclinical
Molecular Formula: C24H25N3O4S
Molecular Weight: 451.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C\c1c[nH]c2ccccc12)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C24H25N3O4S/c28-22(11-10-17-15-25-19-9-5-4-8-18(17)19)26-20(12-13-32)23(29)27-21(24(30)31)14-16-6-2-1-3-7-16/h1-11,15,20-21,25,32H,12-14H2,(H,26,28)(H,27,29)(H,30,31)/b11-10-/t20?,21-/m1/s1
Standard InChI Key: WDPYTRJLUVIUHC-YVCFJIHASA-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: 451.55 | Molecular Weight (Monoisotopic): 451.1566 | AlogP: 2.80 | #Rotatable Bonds: 10 |
| 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: 3.88 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: -0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: 0.08 |
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):