UCSF

ZINC03875417

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 29 No

Popular Name: Cloxacillin sodium Cloxacillin sodium

Find On: PubMed — Wikipedia — Google

CAS Numbers: 23736-58-5 , 61-72-3 , 642-78-4 , 7081-44-9 , 7081-44-9, 642-78-4 [anhy , 7081-44-9, 642-78-4 [anhydrous] , 70814-41-4 , [61-72-3] , [7081-44-9]

Other Names:

(2S,5R,6R)-6-(3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, sodium salt hydrate

(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(3-(o-Chlorophenyl)-5-methyl-4-isoxazolyl)penicillin

cillin

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))-; 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(o

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(O-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(o-chlorophenyl)-S-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-

50763-55-8

6-(((3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid

6-(3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid

61-72-3

61-72-3; C06923; Cloxacillin

61-72-3; Cloxacillin (INN); D07733; MCIPC; Orbenin (TN)

642-78-4; Cloxacillin sodium salt; Prestwick_916

7081-44-9; Cloxacillin sodium (USP); Cloxacillin sodium hydrate (JP16); Cloxapen (TN); D02231; Tegopen (TN)

8056-79-9

AC1L1LSU

Bactopen; Cloxapen; Tegopen

BPBio1_000123

BRD-K01244426-236-05-5

BRL 1621

BRL-1621

BRL-1621 (sodium monohydrate)

BRL-1621; P-25

BSPBio_000111

BSPBio_002059

C06923

C19H18ClN3O5S

CHEBI:3765; CHEBI:49565

CHEBI:49566

CHEMBL891

Chloroxacillin

CID6098

Clossacillina

Clossacillina [DCIT]

Cloxacilina

Cloxacilina [INN-Spanish]

cloxacilina; cloxacillin; cloxacilline; cloxacillinum

Cloxacillin

Cloxacillin (BAN

Cloxacillin (INN)

Cloxacillin (sodium monohydrate)

Cloxacillin benzathine

Cloxacillin Sodium

Cloxacillin sodium monohydrate

Cloxacillin sodium salt

Cloxacillin Sodium Salt Monohydrate

Cloxacillin [INN:BAN]

cloxacillin(1-)

Cloxacillin, Antibiotic for Culture Media Use Only

Cloxacilline

Cloxacilline [INN-French]

Cloxacillinum

Cloxacillinum [INN-Latin]

Cloxapen (sodium monohydrate)

Cloxapen, Cloxacap, Orbenin

CPD-9225; Clossacillina [DCIT]; Methocillin S; Spectrum 001345; Syntarpen; cloxacillin

D07733

DAP001161

Dariclox

DB01147

DivK1c_000736

EINECS 200-514-7

Ekvacillin

FDA

HSDB 3042

IDI1_000736

INN); Cloxacillin Sodium (FDA

INN); Cloxacillin Sodium (JAN

JAN

KBio1_000736

KBio2_001825

KBio2_004393

KBio2_006961

KBio3_001279

KBioGR_000852

KBioSS_001825

LS-149769

MCIPC

Methocillin S

Methylchlorphenylisoxazoryl-penicillin

MFCD00063568

MFCD00150735

MFCD00242583

MFCD00864885

NINDS_000736

Novo-Cloxin

Nu-Cloxi

Orbenin

Orbenin (TN)

P-25

P-25 (sodium monohydrate)

Prestwick0_000186

Prestwick1_000186

Prestwick2_000186

Prestwick3_000186

Sodium cloxacillin monohydrate; cloxacillin sodium hydrate

SPBio_001065

SPBio_002032

Spectrum2_001143

Spectrum3_000360

Spectrum4_000296

Spectrum5_000783

Spectrum_001345

Syntarpen

Tegopen

Tegopen (sodium monohydrate)

UNII-O6X5QGC2VB

USAN

USAN); Cloxacillin Benzathine (USP)

USP

USP); Cloxacillin Benzathine (USP)

[3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN

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) 2.66 6.49 -52.57 1 8 -1 116 434.881 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.32e-02 g/l DrugBank-approved
UniProt Database Links AMPC_PSEFL; HCPA_HELPJ; HCPA_HELPY ChEBI
Therapy antibacterial SMDC Iconix
Target Antifection Selleck Chemicals
PUBCHEM_PATENT_ID EP0004770A2; EP0007690A1; EP0009609A2; EP0009688A2; EP0010904A2; EP0019423A1; EP0025495A1; EP0027258A1; EP0029668A1; EP0034347A2; EP0037932A1; EP0038585A1; EP0050965A1; EP0051278A1; EP0053815A1; EP0053816A1; EP0053890A1; EP0055870A1; EP0056992A1; EP006588 IBM Patent Data
Patent Database Links EP1566176; EP1815846; EP1829527; EP1829528; GB2157565; US2004254182; US2006014230; US2007197658; US2007202051; US2007202077; US2007203079; US2007219175; US2007219221; US2007243237; US2007269393; US2008255073; US2008255200; WO2005009948; WO2005020894; WO20 ChEBI
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A4ZYU9-1-B Beta-lactamase ACC-4 (cluster #1 Of 1), Bacterial Bacteria 26 0.37 Binding ≤ 10μM
Q3S5C3-1-B Efflux Transporter (cluster #1 Of 1), Bacterial Bacteria 4 0.41 Binding ≤ 10μM
Q48435-1-B Class C Beta-lactamase CMY-36 (cluster #1 Of 1), Bacterial Bacteria 4 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A4ZYU9_ECOLX A4ZYU9 Beta-lactamase ACC-4, Ecolx 26 0.37 Binding ≤ 1μM
Q48435_KLEPN Q48435 Class C Beta-lactamase CMY-36, Klepn 4 0.41 Binding ≤ 1μM
Q3S5C3_SALNE Q3S5C3 Efflux Transporter, Salne 4 0.41 Binding ≤ 1μM
A4ZYU9_ECOLX A4ZYU9 Beta-lactamase ACC-4, Ecolx 26 0.37 Binding ≤ 10μM
Q48435_KLEPN Q48435 Class C Beta-lactamase CMY-36, Klepn 4 0.41 Binding ≤ 10μM
Q3S5C3_SALNE Q3S5C3 Efflux Transporter, Salne 4 0.41 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.