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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1396177
CHEMBL1396177
Compound Name PENICILLIN V BENZATHINE
ChEMBL Synonyms PENICILLIN V BENZATHINE | PENICILLIN BENZATHINE PHENOXYMETHYL | BENZATHINE PHENOXYMETHYLPENICILLIN
Max Phase 0
Trade Names
Molecular Formula C48H56N6O10S2

Additional synonyms for CHEMBL1396177 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC4 ...
Download SMILES
Standard InChI InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(2 ...
Download InChI
Standard InChI Key BBTOYUUSUQNIIY-ANPZCEIESA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1396177

Molecule Features

CHEMBL1396177 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
350.4 350.0936 0.7 5 95.94 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.44 - 1.94 -1.79 1 24 0.76

Structural Alerts

There are 3 structural alerts for CHEMBL1396177. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01C - BETA-LACTAM ANTIBACTERIALS, PENICILLINS
J01CE - Beta-lactamase sensitive penicillins
J01CE10 - benzathine phenoxymethylpenicillin

ChemSpider ChemSpider:BBTOYUUSUQNIIY-ANPZCEIESA-N
PubChem SID: 11112967

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1396177



ACToR 5928-84-7
ChEBI 31973
EPA CompTox Dashboard DTXSID80207999
FDA SRS 3T4EMH59ZU
PubChem 25137862 64725
SureChEMBL SCHEMBL418029

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/BBTOYUUSUQNIIY-ANPZCEIESA-N spacer
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