BENZYLPENICILLIN

Search structure
Synonyms:
Status: Approved (1947)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J01CE01
UNII: Q42T66VG0C

Structure
InChI Key JGSARLDLIJGVTE-MBNYWOFBSA-N
Smile CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O4S
Molecular Weight 334.4
AlogP 0.86
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 86.71
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 20000 -
Enzyme Transferase
- - - - 13
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 41
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 89400 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Rheumatic Heart Disease 2 D012214 ClinicalTrials
Syphilis 2 D013587 ClinicalTrials
Pharyngitis 1 D010612 ClinicalTrials
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 18208
ChEMBL CHEMBL29
DrugBank DB01053
DrugCentral 2082
EPA CompTox DTXSID5046934
FDA SRS Q42T66VG0C
Human Metabolome Database HMDB0015186
Guide to Pharmacology 4796
KEGG C05551
PDB PNN
PharmGKB PA450842
SureChEMBL SCHEMBL3783
ZINC ZINC000003871701
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