(6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Details

• Internal ID: edf4e131-eeb9-436b-a712-98ddd7c699dc
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Cephalosporins
• IUPAC Name: (6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• InChI: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
• InChI Key: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇N₃O₄S
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.09397721 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 1.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	35481.3 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	31622.8 nM	Potency	via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	7943.3 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	14125.4 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.87%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.84%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.79%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.48%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.46%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.31%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.89%	93.03%
CHEMBL5028	O14672	ADAM10	82.95%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.83%	85.14%

Plants that contains it

• Oroxylum indicum

Cross-Links

• PubChem: 6560168
• NPASS: NPC13470
• ChEMBL: CHEMBL1727