ID: ALA5270557
Chembl Id: CHEMBL5270557
Max Phase: Preclinical
Molecular Formula: C13H12N6O2S
Molecular Weight: 316.35
Associated Items:
Canonical SMILES: CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccon1
Standard InChI: InChI=1S/C13H12N6O2S/c1-9(12(20)14-11-7-8-21-16-11)22-13-15-17-18-19(13)10-5-3-2-4-6-10/h2-9H,1H3,(H,14,16,20)
Standard InChI Key: ASGPGGXMUCTECH-UHFFFAOYSA-N
| 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: | 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: 316.35 | Molecular Weight (Monoisotopic): 316.0742 | AlogP: 1.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.73 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.86 | CX Basic pKa: ┄ | CX LogP: 2.45 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -3.15 |
| 1. DiPuma T, Thabthimthong T, Kelley EH, Konczak K, Beulke M, Herbert C, S Habeeb Mohammad T, Starus A, Nocek B, Olsen KW, Holz RC, Becker DP.. (2023) Tetrazole-based inhibitors of the bacterial enzyme N-succinyl-l,l-2,6-diaminopimelic acid desuccinylase as potential antibiotics., 83 [PMID:36764468] [10.1016/j.bmcl.2023.129177] |
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