CEFIDEROCOL

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H34ClN7O10S2
Molecular Weight	752.215
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

SMILES

[H][C@]12SCC(C[N+]4(CCNC(=O)C3=C(Cl)C(O)=C(O)C=C3)CCCC4)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C5=CSC(N)=N5)C([O-])=O

InChI

InChIKey=DBPPRLRVDVJOCL-FQRUVTKNSA-N

InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/t20-,26-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C30H34ClN7O10S2
Molecular Weight	752.215
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

C_max

Value	Dose	Co-administered	Analyte	Population
138 mg/L	2 g 3 times / day multiple, intravenous		CEFIDEROCOL unknown	Homo sapiens
89.7 mg/L	2 g single, intravenous		CEFIDEROCOL unknown	Homo sapiens

AUC

Value	Dose	Co-administered	Analyte	Population
1184 mg × h/L	2 g 3 times / day multiple, intravenous		CEFIDEROCOL unknown	Homo sapiens
386 mg × h/mL	2 g single, intravenous		CEFIDEROCOL unknown	Homo sapiens

Doses

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Dose	Population	Adverse events
2 g 3 times / day multiple, intravenous Recommended	unhealthy, 18 to 93 years n = 300	Disc. AE: Diarrhea, Drug hypersensitivity... Other AEs: Diarrhea, Infusion site reactions...
1 g 1 times / day single, intravenous	unhealthy, mean age 60.1 years n = 8	Disc. AE: Urticaria...
2 g 3 times / day multiple, intravenous Recommended	unhealthy, median age - 67 years n = 148	Disc. AE: Death, Elevated liver enzymes... Other AEs: Elevated liver enzymes, Hypokalemia...

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AEs

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AE	Significance	Dose	Population
Diarrhea	0.3% Disc. AE	2 g 3 times / day multiple, intravenous Recommended	unhealthy, 18 to 93 years n = 300
Drug hypersensitivity	0.3% Disc. AE	2 g 3 times / day multiple, intravenous Recommended	unhealthy, 18 to 93 years n = 300
Hepatic enzymes increased	0.3% Disc. AE	2 g 3 times / day multiple, intravenous Recommended	unhealthy, 18 to 93 years n = 300
Candidiasis	2%	2 g 3 times / day multiple, intravenous Recommended	unhealthy, 18 to 93 years n = 300
Cough	2%	2 g 3 times / day multiple, intravenous Recommended	unhealthy, 18 to 93 years n = 300

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Overview

CYP3A4	CYP2C9	CYP2D6	hERG
inhibitor 1,587 inducer 781	inhibitor 1,767	inhibitor 1,852	inhibitor 1,612

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer
CYP1A2 1,524 CYP2B6 810 CYP2C8 911 CYP2C19 1,478 CYP2E1 882 OATP1B1 788 MATE1 306 P-gp 1,461 BCRP 699 BSEP 402 OAT1 599 OAT3 642 OCT1 512 OCT2 647 OATP1B3 706 MATE2 263	OAT1 326 OAT3 339 OCT2 355 MATE1 135 MATE2 96 P-gp 1,537	CYP1A2 701 CYP2B6 547

Drug as perpetrator

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Target	Modality	Activity
BCRP 773	inhibitor 3,277	no
BSEP 403	inhibitor 3,277	no
CYP1A2 1,692	inducer 1,573	no
CYP1A2 1,692	inhibitor 3,277	no
CYP2B6 1,001	inducer 1,573	no

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Drug as victim

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Target	Modality	Activity
MATE1 135	substrate 3,367	yes
MATE2 96	substrate 3,367	yes
OAT1 326	substrate 3,367	yes
OAT3 339	substrate 3,367	yes
OCT2 355	substrate 3,367	yes

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Tox targets

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Target	Modality	Activity	Metabolite	Clinical evidence
hERG 1,647	inhibitor 1,626

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Sourcing

Sourcing

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Vendor/Aggregator	ID	URL
AA Blocks	AA01EOPK	https://www.aablocks.com/goods/Goods/detail?id=AA01EOPK
Angel Pharmatech	AG103023	http://www.angelpharmatech.com/1225208-94-5.html
BOC Sciences	1225208-94-5	https://www.bocsci.com/cefiderocol-cas-1225208-94-5-item-475177.html
Chem Scene	CS-0016784	http://www.chemscene.com/1225208-94-5.html
Chemspace	CSSB00161189600	https://chem-space.com/CSSB00161189600

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Substance Class	Chemical
Record UNII	SZ34OMG6E8
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CEFIDEROCOL

Official Name

English

(6R,7R)-7-[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido]-3-({1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidin-1-ium-1-yl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systematic Name

English

CEFIDEROCOL [MI]

Common Name

English

S-649266

Code

English

PYRROLIDINIUM, 1-(((6R,7R)-7-(((2Z)-2-(2-AMINO-4-THIAZOLYL)-2-((1-CARBOXY-1-METHYLETHOXY)IMINO)ACETYL)AMINO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-1-(2-((2-CHLORO-3,4-DIHYDROXYBENZOYL)AMINO)ETHYL)-, INNER SALT

Systematic Name

English

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