Cefclidin

Details

• Internal ID: 7eea2f3d-44c3-462b-adbb-93f9e079baad
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Cephalosporins > 3-quaternary ammonium cephalosporins
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES (Canonical): CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]
• SMILES (Isomeric): CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]
• InChI: InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29?/m1/s1
• InChI Key: JUVHVMCKLDZLGN-TVNFHGJBSA-N
• Popularity: 65 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆N₈O₆S₂
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.14167293 g/mol
• Topological Polar Surface Area (TPSA): 260.00 Ų
• XlogP: -1.40

Synonyms

• Cefaclidine
• 105239-91-6
• Cefclidin [INN]
• Cefclidinum
• Cefclidina
• Cefclidine
• E 1040
• 114013-51-3
• CHEBI:3484
• E-1040
• 78963CJ0OG
• (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• (+)-1-(((6R,7R)-7-(2-(5-Amino-1,2,4-thiadiazol-3-yl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-4-carbamoylquinuclidinium hydroxide, inner salt, 7(sup 2)-(Z)-(O-methyloxime)
• Antibiotic E 1040
• Cefclidine [INN-French]
• Cefclidinum [INN-Latin]
• Cefclidina [INN-Spanish]
• E 1040 (Antibiotic)
• UNII-78963CJ0OG
• Antibiotic E 1040; Cefclidin; Cefclidine
• CEFCLIDIN [JAN]
• CEFCLIDIN [MI]
• (6R-(6alpha,7beta(Z)))-4-(Aminocarbonyl)-1-((7-(((5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-azoniabicyclo(2.2.2)octane hydroxide, inner salt
• SCHEMBL1649323
• CHEMBL1614665
• DTXSID80147023
• 1-Azoniabicyclo(2.2.2)octane, 4-(aminocarbonyl)-1-((7-(((5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, hydroxide, inner salt, (6R-(6alpha,7beta(Z)))-
• 1-Azoniabicyclo(2.2.2)octane, 4-(aminocarbonyl)-1-((7-(((5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-,hydroxide, inner salt, (6R-(6-alpha,7-beta(Z)))-
• 3-((4-Carbamoyl-1-quinuclidinio)methyl)-7-(2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetamido)-8-oxo-5-thia-1-azabicyclo(4,2,0)oct-2-ene-2-carboxylate
• (6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• 7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-3,4-didehydrocepham-4-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.87%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.03%	85.14%
CHEMBL4072	P07858	Cathepsin B	92.16%	93.67%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.65%	97.53%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.14%	91.11%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.03%	96.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.93%	94.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.56%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.27%	86.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.20%	92.38%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	83.16%	87.16%
CHEMBL2581	P07339	Cathepsin D	82.52%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.09%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.00%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.96%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.90%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.26%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.77%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6537446
• LOTUS: LTS0085229
• wikiData: Q5057223