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SID3712142
ID: ALA1469806
Chembl Id: CHEMBL1469806
PubChem CID: 2997906
Max Phase: Preclinical
Molecular Formula: C15H13ClN6OS
Molecular Weight: 360.83
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1
Standard InChI: InChI=1S/C15H13ClN6OS/c1-10(14(23)18-13-8-7-11(16)9-17-13)24-15-19-20-21-22(15)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18,23)
Standard InChI Key: JTTFMZCSMQVOKG-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Calculated Properties
| Molecular Weight: 360.83 | Molecular Weight (Monoisotopic): 360.0560 | AlogP: 2.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.87 | CX Basic pKa: 2.09 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -3.11 |
References
| 1. PubChem BioAssay data set, |
| 2. 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] |
