Details of the Drug

General Information of Drug (ID: DMQXLF3)

Drug Name

Cefsulodin

Synonyms

cefsulodin; (6R,7R)-3-{[4-(aminocarbonyl)pyridinium-1-yl]methyl}-8-oxo-7-{[phenyl(sulfo)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; AC1NR4MP; SCHEMBL65524; DTXSID6022769; Cefsulodin free acid (SCE-129), Antibiotic for Culture Media Use Only

Indication

Disease Entry	ICD 11	Status	REF
Pseudomonas infection	1B92	Approved	[1]

ATC Code

J01DD03: Cefsulodin

J01DD: Third-generation cephalosporins

J01D: OTHER BETA-LACTAM ANTIBACTERIALS

J01: ANTIBACTERIALS FOR SYSTEMIC USE

J: ANTIINFECTIVES FOR SYSTEMIC USE

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

532.6

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [2]
Clearance: The drug present in the plasma can be removed from the body at the rate of 1.96 mL/min/kg [3]
Elimination: 60% of drug is excreted from urine in the unchanged form [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 1.64 hours [3]
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 187.77414 micromolar/kg/day [4]
Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.29 L/kg [3]
Water Solubility: The ability of drug to dissolve in water is measured as 50 mg/mL [2]

Chemical Identifiers

Formula: C22H20N4O8S2
IUPAC Name: (6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Canonical SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
InChI: InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1
InChIKey: SYLKGLMBLAAGSC-QLVMHMETSA-N

Cross-matching ID

PubChem CID: 656575
ChEBI ID: CHEMBL3351077
CAS Number: 62587-73-9
UNII: OV42LHE42B
DrugBank ID: DB13499
TTD ID: D0XQ0Q
VARIDT ID: DR00704

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Peptide transporter 1 (SLC15A1)	DT9G7XN	S15A1_HUMAN	Substrate	[5]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	BDDCS applied to over 900 drugs
3	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4	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
5	Intestinal transport of beta-lactam antibiotics: analysis of the affinity at the H+/peptide symporter (PEPT1), the uptake into Caco-2 cell monolayers and the transepithelial flux. Pharm Res. 1999 Jan;16(1):55-61.