ID: ALA2087634
Chembl Id: CHEMBL2087634
PubChem CID: 70682723
Max Phase: Preclinical
Molecular Formula: C12H12N2O3S
Molecular Weight: 264.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1
Standard InChI: InChI=1S/C12H12N2O3S/c1-7(15)13-9-4-2-3-8(5-9)11-14-10(6-18-11)12(16)17/h2-5,10H,6H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
Standard InChI Key: GBYSQHSHABWUQZ-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 |
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| Molecular Weight: 264.31 | Molecular Weight (Monoisotopic): 264.0569 | AlogP: 1.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.76 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.33 | CX Basic pKa: 1.35 | CX LogP: 1.14 | CX LogD: -2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.44 |
| 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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