Details of the Drug

General Information of Drug (ID: DMIX9O0)

• Drug Name: BRL-44154
• Synonyms: 6beta-[2-(2-Aminothiazol-4-yl)-2(Z)-(cyclopentyloxyimino)acetamido]penicillanic acid sodium salt

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Discontinued in Phase 1	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 489.5
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 6
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 10
• Chemical Identifiers:
  Formula: C19H24N5NaO5S2
  IUPAC Name: sodium;(7aS)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
  Canonical SMILES: CC1(C(N2[C@@H](S1)C(CC2=O)NC(=O)C(=NOC3CCCC3)C4=CSC(=N4)N)C(=O)[O-])C.[Na+]
  InChI: InChI=1S/C19H25N5O5S2.Na/c1-19(2)14(17(27)28)24-12(25)7-10(16(24)31-19)21-15(26)13(11-8-30-18(20)22-11)23-29-9-5-3-4-6-9;/h8-10,14,16H,3-7H2,1-2H3,(H2,20,22)(H,21,26)(H,27,28);/q;+1/p-1/t10?,14?,16-;/m0./s1
  InChIKey: YNLKSESNCYDAMV-UNXXQQGRSA-M
• Cross-matching ID:
  PubChem CID: 145705961
  TTD ID: D0B6SO

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] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005339)
• [2] Can beta-lactams be re-engineered to beat MRSA . Clinical Microbiology and Infection Volume 12, Issue Supplement s2, pages 11-16, April 2006.