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2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
ID: ALA5290013
Chembl Id: CHEMBL5290013
Max Phase: Preclinical
Molecular Formula: C12H10N6OS2
Molecular Weight: 318.39
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CSc1nnnn1-c1ccccc1)Nc1nccs1
Standard InChI: InChI=1S/C12H10N6OS2/c19-10(14-11-13-6-7-20-11)8-21-12-15-16-17-18(12)9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14,19)
Standard InChI Key: FIIBXWXZJYUTGC-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 318.39 | Molecular Weight (Monoisotopic): 318.0358 | AlogP: 1.85 | #Rotatable Bonds: 5 |
Polar Surface Area: 85.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.86 | CX Basic pKa: ┄ | CX LogP: 2.27 | CX LogD: 2.15 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -3.66 |
References
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] |