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]
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Structure

3D MOL is unavailable

2D MOL

#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

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]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.