ID: ALA5289758
Chembl Id: CHEMBL5289758
Max Phase: Preclinical
Molecular Formula: C14H13N7OS
Molecular Weight: 327.37
Associated Items:
Canonical SMILES: CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1cnccn1
Standard InChI: InChI=1S/C14H13N7OS/c1-10(13(22)17-12-9-15-7-8-16-12)23-14-18-19-20-21(14)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17,22)
Standard InChI Key: XQSFWZGAMDXRSB-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: 327.37 | Molecular Weight (Monoisotopic): 327.0902 | AlogP: 1.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.48 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.10 | CX Basic pKa: 0.08 | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -2.93 |
| 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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