ID: ALA2087638
Chembl Id: CHEMBL2087638
PubChem CID: 70689035
Max Phase: Preclinical
Molecular Formula: C13H14N2O4S
Molecular Weight: 294.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCC1=N[C@H](C(=O)O)CS1)OCc1ccccc1
Standard InChI: InChI=1S/C13H14N2O4S/c16-12(17)10-8-20-11(15-10)6-14-13(18)19-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,18)(H,16,17)/t10-/m0/s1
Standard InChI Key: MJTRKDILAZWLQG-JTQLQIEISA-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: 294.33 | Molecular Weight (Monoisotopic): 294.0674 | AlogP: 1.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.42 | CX Basic pKa: 1.08 | CX LogP: 1.41 | CX LogD: -1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -0.22 |
| 1. Chen P, Horton LB, Mikulski RL, Deng L, Sundriyal S, Palzkill T, Song Y.. (2012) 2-Substituted 4,5-dihydrothiazole-4-carboxylic acids are novel inhibitors of metallo-β-lactamases., 22 (19): [PMID:22921080] [10.1016/j.bmcl.2012.08.012] |
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