ID: ALA3586474
Chembl Id: CHEMBL3586474
PubChem CID: 122180360
Max Phase: Preclinical
Molecular Formula: C10H11NO4S2
Molecular Weight: 273.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CSC(=O)CNC(=O)Cc1cccs1
Standard InChI: InChI=1S/C10H11NO4S2/c12-8(4-7-2-1-3-16-7)11-5-10(15)17-6-9(13)14/h1-3H,4-6H2,(H,11,12)(H,13,14)
Standard InChI Key: HILKCUKWDTUZKO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 273.33 | Molecular Weight (Monoisotopic): 273.0129 | AlogP: 0.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.19 | CX Basic pKa: ┄ | CX LogP: 0.49 | CX LogD: -2.56 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -1.76 |
| 1. Liu XL, Shi Y, Kang JS, Oelschlaeger P, Yang KW.. (2015) Amino Acid Thioester Derivatives: A Highly Promising Scaffold for the Development of Metallo-β-lactamase L1 Inhibitors., 6 (6): [PMID:26101570] [10.1021/acsmedchemlett.5b00098] |
Source(1):
