Details of the Drug

General Information of Drug (ID: DMNMHBV)

• Drug Name: Penicillin
• Synonyms: Cillin; Pentids; 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (Phenylmethyl)penicillin; 7005-30-3; NSC131815; (Phenylmethyl)penicillinic acid; 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; AC1L1DHC; AC1Q5UVJ; Penicilline G sodium salt; Oprea1_713794; Oprea1_861345; CHEMBL300052; SCHEMBL2109546; CTK2H5530

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 334.4
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C16H18N2O4S
  IUPAC Name: 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
  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)
  InChIKey: JGSARLDLIJGVTE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2349
  CAS Number: 61-33-6
  TTD ID: D0R1BD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Penicillin binding protein (Bact PBP)	TTJP4SM	NOUNIPROTAC	Modulator	[2]

References

• [1] ClinicalTrials.gov (NCT00363688) Treating Patients With a History of Non-Life Threatening Allergic Reaction to Penicillin With Penicillin. U.S. National Institutes of Health.
• [2] Bacterial Resistance to Penicillin G by Decreased Affinity of Penicillin-Binding Proteins: A Mathematical Model