(6R,7R)-7-(4-carboxybutanamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
AlkaPlorer ID: AK016192
Synonym: 'MLS000716366', 'SMR000387007', 'SMR000277883', 'MLS001049037'
IUPAC Name: (6R,7R)-7-(4-carboxybutanoylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Structure
SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCCC(=O)O)[C@H]2SC1
InChI: InChI=1S/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t9-,12-/m1/s1
InChIKey: KFAZOAVBYQAACA-BXKDBHETSA-N
Source
Properties Information
Molecule Weight: 328.346
TPSA？: 127.5
MolLogP？: 0.8400999999999998
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Potency | 5011.9 | nM | None |
| Homo sapiens | Chromobox protein homolog 1 | Potency | 11220.2 | nM | None |
| Homo sapiens | Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | 34000.0 | nM | None |
| Homo sapiens | Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | 50000.0 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 5221.3 | nM | None |