6-[(Z)-[2-carboxy-1-hydroxy-2-(thiophen-3-yl)ethylidene]amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
AlkaPlorer ID: AK023085
Synonym: None
IUPAC Name: (2S,5R,6S)-6-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Structure
SMILES: CO[C@@]1(N=C(O)C(C(=O)O)C2=CSC=C2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChI: InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1
InChIKey: BVCKFLJARNKCSS-DWPRYXJFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 414.4610000000001
TPSA？: 136.73
MolLogP？: 1.3624
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chryseobacterium indologenes | Chryseobacterium indologenes | MIC | nan | None | 10.1128/aac.01607-08 |
| Escherichia coli | Escherichia coli | MIC | 4.0 | ug.mL-1 | 10.1128/aac.01607-08 |
| Escherichia coli | Escherichia coli | MIC | 8.0 | ug.mL-1 | 10.1128/aac.00290-09 |
| Escherichia coli | Escherichia coli | MIC | 16.0 | ug.mL-1 | 10.1128/aac.00858-10 |
| Escherichia coli | Escherichia coli | MIC | 16.0 | ug.mL-1 | 10.1128/aac.01062-07 |
| Escherichia coli | Escherichia coli | MIC | 16.0 | ug.mL-1 | 10.1128/aac.01607-08 |
| Escherichia coli | Escherichia coli | MIC | 32.0 | ug.mL-1 | 10.1128/aac.00858-10 |
| Fluoribacter gormanii | FEZ-1 protein | Kcat/Km | 1.3 | 10'4/M/s | 10.1128/aac.01062-07 |
| Homo sapiens | Serum | Cmax | 386044.49 | nM | 10.1128/aac.00290-09 |
| Homo sapiens | Serum | PPB | 85.0 | % | 10.1128/aac.00290-09 |
| Homo sapiens | Serum | T1/2 | 4.0 | hr | 10.1128/aac.00290-09 |
| Klebsiella pneumoniae | Klebsiella pneumoniae | MIC | 16.0 | ug.mL-1 | 10.1128/aac.00290-09 |
| Klebsiella pneumoniae | Klebsiella pneumoniae | MIC50 | 32.0 | ug.mL-1 | 10.1128/aac.00290-09 |
| Klebsiella pneumoniae | Klebsiella pneumoniae | MIC90 | 32.0 | ug.mL-1 | 10.1128/aac.00290-09 |
| Pectobacterium atrosepticum | Pectobacterium atrosepticum | MIC | 64.0 | ug.mL-1 | 10.1128/aac.01062-07 |
| Stenotrophomonas maltophilia | Beta-lactamase L1 | Kcat/Km | 1.2 | 10'6/M/s | 10.1128/aac.01062-07 |
| None | ADMET | Drug uptake | 500.0 | ug ml-1 | 10.1128/aac.00290-09 |
| None | Unchecked | Kcat | 0.75 | /s | 10.1128/aac.00858-10 |
| None | Unchecked | Kcat | 48.0 | /s | 10.1128/aac.00858-10 |
| None | Unchecked | Kcat | nan | None | 10.1128/aac.01062-07 |
| None | Unchecked | Kcat/Km | 7.5 | 10'2/M/s | 10.1128/aac.00858-10 |
| None | Unchecked | Kcat/Km | 100.0 | /M/s | 10.1128/aac.00858-10 |
| None | Unchecked | Kcat/Km | nan | None | 10.1128/aac.01062-07 |
| None | Unchecked | Km | 1000000.0 | nM | 10.1128/aac.00858-10 |
| None | Unchecked | Km | 2000000.0 | nM | 10.1128/aac.00858-10 |
| None | Unchecked | Km | nan | None | 10.1128/aac.01062-07 |