ID: ALA2087636
Chembl Id: CHEMBL2087636
PubChem CID: 70697353
Max Phase: Preclinical
Molecular Formula: C14H16N2O4S
Molecular Weight: 308.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(CC(=O)NCC2=N[C@H](C(=O)O)CS2)c1
Standard InChI: InChI=1S/C14H16N2O4S/c1-20-10-4-2-3-9(5-10)6-12(17)15-7-13-16-11(8-21-13)14(18)19/h2-5,11H,6-8H2,1H3,(H,15,17)(H,18,19)/t11-/m0/s1
Standard InChI Key: VOAIWILVTKUYGK-NSHDSACASA-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: 308.36 | Molecular Weight (Monoisotopic): 308.0831 | AlogP: 0.95 | #Rotatable Bonds: 6 |
| 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: 3.49 | CX Basic pKa: 0.94 | CX LogP: 0.74 | CX LogD: -2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -0.56 |
| 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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