ID: ALA4073097
Chembl Id: CHEMBL4073097
PubChem CID: 17909361
Max Phase: Preclinical
Molecular Formula: C8H8N2S
Molecular Weight: 164.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(C2=NCCS2)nc1
Standard InChI: InChI=1S/C8H8N2S/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2
Standard InChI Key: OCKNMLXGSJVGRJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 164.23 | Molecular Weight (Monoisotopic): 164.0408 | AlogP: 1.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.00 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.63 | Np Likeness Score: -1.03 |
| 1. Chen AY, Thomas PW, Stewart AC, Bergstrom A, Cheng Z, Miller C, Bethel CR, Marshall SH, Credille CV, Riley CL, Page RC, Bonomo RA, Crowder MW, Tierney DL, Fast W, Cohen SM.. (2017) Dipicolinic Acid Derivatives as Inhibitors of New Delhi Metallo-β-lactamase-1., 60 (17): [PMID:28809565] [10.1021/acs.jmedchem.7b00407] |
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