ID: ALA5277916
Chembl Id: CHEMBL5277916
Max Phase: Preclinical
Molecular Formula: C13H11N7OS
Molecular Weight: 313.35
Associated Items:
Canonical SMILES: O=C(CSc1nnnn1-c1ccccc1)Nc1cnccn1
Standard InChI: InChI=1S/C13H11N7OS/c21-12(16-11-8-14-6-7-15-11)9-22-13-17-18-19-20(13)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16,21)
Standard InChI Key: JXADJFITJIDUKL-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: 313.35 | Molecular Weight (Monoisotopic): 313.0746 | AlogP: 1.18 | #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: 11.14 | CX Basic pKa: 0.09 | CX LogP: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -3.21 |
| 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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