Details of the Drug

General Information of Drug (ID: DMRSZA5)

Drug Name

Cefacetrile

Synonyms

Cefacetril; Cefacetrilo; Cefacetrilum; Celospor; Cephacetrile; Vetrimast [veterinary]; Cefacetrile (INN); Cefacetrilo [INN-Spanish]; Cefacetrilum [INN-Latin]; Celospor (TN); Celtol (TN); Cristacef (TN); Vetrimast [veterinary] (TN); C-36278-Ba; (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; (6R,7R)-3-Acetoxymethyl-7-(2-cyanacetamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure; (6R,7R)-3-[(acetyloxy)methyl]-7-[(cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 7-(2-Cyanacetamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carboxylat acetat (ester); 7-Cyanacetylamino-cephalosporansaeure

Indication

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

Antibiotics

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

339.33

Logarithm of the Partition Coefficient (xlogp)

-0.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Clearance: The drug present in the plasma can be removed from the body at the rate of 3.69 mL/min/kg [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 1.2 hours [2]
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 505.1972 micromolar/kg/day [3]
Vd: The volume of distribution (Vd) of drug is 0.2-0.5 L/kg []

Chemical Identifiers

Formula: C13H13N3O6S
IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Canonical SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)O
InChI: InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N

Cross-matching ID

PubChem CID: 91562
ChEBI ID: CHEBI:135437
CAS Number: 10206-21-0
DrugBank ID: DB01414
TTD ID: D01ZEC

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	Binder	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Drug information of Cefacetrile, 2008. eduDrugs.
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
4	Single dose 1 g ceftriaxone for urogenital and pharyngeal infection caused by Neisseria gonorrhoeae. Int J Urol. 2008 Sep;15(9):837-42.