UCSF

ZINC03830449

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 28 No

Popular Name: Cefoxitin sodium Cefoxitin sodium

Find On: PubMed — Wikipedia — Google

CAS Numbers: 33564-30-6 , 33564-30-6, 35607-66-0 [c , 35607-66-0 , 66309-69-1, 61622-34-2 [cefotiam] , [33564-30-6]

Other Names:

(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7S)-3-{[(aminocarbonyl)oxy]methyl}-7-(methyloxy)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate

3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid

33564-30-6

33564-30-6; C08106; Cefoxitin sodium

33564-30-6; Cefoxitin sodium salt; Prestwick_12

35607-66-0

35607-66-0; CFX; Cefoxitin (USAN/INN); D02345

5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, monosodium salt, (6R-cis)-; 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-

AB00513931

AC-1303

AC1L9AQF

AC1L9SPP

BAN

BIDD:GT0505

BPBio1_000863

BSPBio_000783

BSPBio_003101

C06887

C08106

cef-

Cefoxitin

Cefoxitin (BAN

Cefoxitin (sodium)

Cefoxitin (USAN/INN)

Cefoxitin Sodium

Cefoxitin sodium (JAN/USP)

Cefoxitin sodium salt

Cefoxitin sodium salt, Antibiotic for Culture Media Use Only

CEFOXITIN SODIUM SALT; CPD000058809; SAM002564251

CEFOXITIN SODIUM; CPD000058809; SAM002564251

cefoxitin(1-)

Cenomycin

CHEBI:209807

CHEBI:471714; CHEBI:658070; CHEBI:41436; CHEBI:3500

CHEBI:53655

CHEMBL1200530

CHEMBL996

CID441199

CID441392

CPD-9233

CPD-9233; Mefoxin; Mefoxitin; Spectrum 001399; cefoxitin

CPD000058809

D00913

D02345

DAP000452

DB01331

DivK1c_000576

Farmoxin

FDA

HMS1570H05

HMS1921F14

HMS2092P11

HMS501M18

IDI1_000576

INN

JAN

KBio1_000576

KBio2_001879

KBio2_004447

KBio2_007015

KBio3_002601

KBioGR_000626

KBioSS_001879

LS-187247

Mefoxin

Mefoxin (TN)

Mefoxitin

MFCD00072014

MFCD00079042

MLS000028557

MLS001076334

MLS002222151

MolPort-003-666-398

N/A

NCGC00093351-02

NCGC00093351-03

NINDS_000576

Prestwick0_000832

Prestwick1_000832

Prestwick2_000832

Prestwick3_000832

Prestwick_12

SAM002564251

SMR000058809

SPBio_000771

SPBio_002704

Spectrum 001399

SPECTRUM1502031

Spectrum2_000676

Spectrum3_001491

Spectrum4_000153

Spectrum5_001145

Spectrum_001399

USAN

USAN)

USAN); Cefoxitin Sodium (BAN

USAN); Cefoxitin Sodium (FDA

USP

USP)

ZINC03830449

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.02 1.38 -73.9 3 10 -1 151 426.452 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.95e-01 g/l DrugBank-approved
therap antibacterial MicroSource Spectrum
Therapy antimicrobial SMDC MicroSource
PUBCHEM_PATENT_ID EP0001567A1; EP0004925A1; EP0009609A2; EP0011173A1; EP0025495A1; EP0027258A1; EP0028511A1; EP0030719A1; EP0031708A2; EP0034347A2; EP0037932A1; EP0043197A1; EP0046596A1; EP0048999A1; EP0050805A1; EP0050965A1; EP0051278A1; EP0053815A1; EP0053816A1; EP005556 IBM Patent Data
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-9107; NCC_SUPPLIER_SAMPLE_COMMENTS : OFF-WHITE POWDER; 1 Sodium NIH Clinical Collection via PubChem
UniProt Database Links OMPF_ECOLI ChEBI
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-9107; SALT: 1 Sodium; SUPPLIER_COMMENTS: OFF-WHITE POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2RP81-1-B PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 140 0.34 Binding ≤ 10μM
B2ZTR6-1-B Beta-lactamase ADC-33 (cluster #1 Of 1), Bacterial Bacteria 100 0.35 Binding ≤ 10μM
D6NSM8-1-B ADC-11 (cluster #1 Of 1), Bacterial Bacteria 500 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
D6NSM8_ACIBA D6NSM8 ADC-11, Aciba 500 0.32 Binding ≤ 1μM
B2ZTR6_ACIBA B2ZTR6 Beta-lactamase ADC-33, Aciba 100 0.35 Binding ≤ 1μM
A2RP81_CITFR A2RP81 PER-2 Beta-lactamase, Citfr 140 0.34 Binding ≤ 1μM
D6NSM8_ACIBA D6NSM8 ADC-11, Aciba 500 0.32 Binding ≤ 10μM
B2ZTR6_ACIBA B2ZTR6 Beta-lactamase ADC-33, Aciba 100 0.35 Binding ≤ 10μM
A2RP81_CITFR A2RP81 PER-2 Beta-lactamase, Citfr 140 0.34 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )