Details of the Drug

General Information of Drug (ID: DM07ZSC)

Drug Name

Ro-25-6833

Synonyms

Ro-25-6833; 161672-76-0; Ro25-6833; RO 25-6833; CHEMBL53624; SCHEMBL7614481; 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(hydroxyimino)acetyl)amino)-8-oxo-((2-oxo-1-(2,2,2-trifluoroethyl)-3-pyrrolidinylidene)methyl)-, (6R-(3(E),6a,7b(Z)))-; 3-[[(3E)-1-(2,2,2-Trifluoroethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7beta-[[[(Z)-hydroxyimino](2-aminothiazol-4-yl)acetyl]amino]cepham-3-ene-4-carboxylic acid

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

546.5

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C19H17F3N6O6S2
IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Canonical SMILES: C\\1CN(C(=O)/C1=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\O)/C4=CSC(=N4)N)SC2)C(=O)O)CC(F)(F)F
InChI: InChI=1S/C19H17F3N6O6S2/c20-19(21,22)6-27-2-1-7(14(27)30)3-8-4-35-16-11(15(31)28(16)12(8)17(32)33)25-13(29)10(26-34)9-5-36-18(23)24-9/h3,5,11,16,34H,1-2,4,6H2,(H2,23,24)(H,25,29)(H,32,33)/b7-3+,26-10-/t11-,16-/m1/s1
InChIKey: NOAJGZYUGGBORE-SUVYSZLLSA-N

Cross-matching ID

PubChem CID: 9578062
CAS Number: 161672-76-0
TTD ID: D0F6ZS

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Cell membrane (Bact CM)	TTXT4D5	NOUNIPROTAC	Modulator	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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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 800006319)
2	Animal pharmacokinetics and interspecies scaling of Ro 25-6833 and related (lactamylvinyl)cephalosporins. J Pharm Sci. 1998 Apr;87(4):496-500.