Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2692)
Drug Name
Cephalosporin
Synonyms
Cephalothin (TN); Cephalosporanic acid; Cephalosporin P1; Cephalosporin P; Cephalosporin P1 [MI]; UNII-2U8E6JLQ1J; 2U8E6JLQ1J; 13258-72-5; Acremonic acid; Beta-lactamase inhibitor; 28-Nor-8-alpha,9-beta,13-alpha,14-beta-dammara-17(20),24-dien-21-oic acid, 3-alpha,6-alpha,7-beta,16-beta-tetrahydroxy-, 6,16-diacetate, (Z)-; 28393-42-2; CHEMBL3401949; SCHEMBL14281515; (3alpha,4alpha,6alpha,7beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-Bis(acetyloxy)-3,7-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid; 29-Nordammara-17(20),24-dien-21-oic acid, 6,16-bis(acetyloxy)-3,7-dihydroxy-, (3alpha,4alpha,6alpha,7beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-; LS-97281; Q27255605
Indication Pneumocystis pneumonia [ICD11: CA40] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 387.4 Topological Polar Surface Area 205
Heavy Atom Count 26 Rotatable Bond Count 10
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
3037114
PubChem SID
56394505 ; 104251794
CAS Number
73384-59-5
TTD Drug ID
D07JVS
Formula
C15H21N3O7S
Canonical SMILES
C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N
InChI
1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1
InChIKey
JGKXEMYIHDYWCZ-JFUSQASVSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Cephalosporin M1 PDM007150 N. A. Conjugation - Glycine conjugation 1 Human
Cephalosporin M2 PDM007151 N. A. Conjugation - Glycine conjugation 1 Human
Cephalosporin M3 PDM007152 N. A. Conjugation - Glycine conjugation 1 Human
Cephalosporin M4 PDM007153 N. A. Conjugation - Carnitine conjugation 1 Human
Cephalosporin M5 PDM007154 N. A. Conjugation - Carnitine conjugation 1 Human
Cephalosporin M6 PDM007155 N. A. Conjugation - Carnitine conjugation 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Beta-lactamase (blaB) DME1222 Empedobacter brevis
Q8GQK7_9FLAO
3.5.2.6
[2]
Unclear metabolic mechanism (DME-unclear) DME1462 Salmonella enterica Not Available Not Available [3]
References
1 Cephalosporin was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 EBR-1, a novel Ambler subclass B1 beta-lactamase from Empedobacter brevis. Antimicrob Agents Chemother. 2002 Oct;46(10):3223-7.
3 A multi-drug resistant Salmonella Typhimurium ST213 human-invasive strain (33676) containing the bla CMY-2 gene on an IncF plasmid is attenuated for virulence in BALB/c mice. BMC Microbiol. 2016 Feb 9;16:18.

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