CEPHALOTHIN

Search structure
Synonyms:
Status: Approved (1974)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: R72LW146E6

Structure
InChI Key XIURVHNZVLADCM-IUODEOHRSA-N
Smile CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChI
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N2O6S2
Molecular Weight 396.45
AlogP 0.59
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 113.01
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Phosphatase Protein Phosphatase Serine/threonine protein phosphatase
- 2786 - - -
Enzyme Transferase
- - - - -8.837--5.45
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -26.47--1.53
Epigenetic regulator Writer DNA methyltransferase
- 7280 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC15 family of peptide transporters
- - - 8300000-8317637.71 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 1410000 - 290000-530000 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 124991
ChEMBL CHEMBL617
DrugBank DB00456
DrugCentral 574
EPA CompTox DTXSID4022783
FDA SRS R72LW146E6
Human Metabolome Database HMDB14599
Guide to Pharmacology 8798
KEGG C07761
PDB CLS
PharmGKB PA448886
PubChem 6024
SureChEMBL SCHEMBL2990
ZINC ZINC000003830507
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