UCSF

ZINC03875332

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 28 No

CAS Numbers: , 1177-87-3 , 378-44-9 , 50-02-2 , [50-02-2]

Other Names:

(11beta,16alpha)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione

(11beta,16alpha)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione; 1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone; 16-alpha-Methyl-9-alpha-fluoro-1,4-pregnadiene-11-beta,17-alpha,21-triol-3,20-dione; 16-alpha-Methyl-9-alpha-fluoro-1

(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

(3H)-Dexamethasone

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

.delta.(sup 1)-9-.alpha.-Fluoro-16-.alpha.-methylcortisol

.gamma.corten

1-Dehydro-16.alpha.-methyl-9.alpha.-fluorohydrocortisone

1-Dehydro-16alpha -methyl-9alpha -fluorohydrocortisone;1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone;16-alpha-Methyl-9-alpha-fluoro-1-dehydrocortisol;16-alpha-Methyl-9-alpha-fluoro-delta(sup 1)-hydrocortisone;16-alpha-Methyl-9-alpha-fluoro-delta1-h

1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone

137098-19-2

16-alpha-Methyl-9-alpha-fluoro-1-dehydrocortisol

16-alpha-Methyl-9-alpha-fluoro-delta(sup 1)-hydrocortisone

16-alpha-Methyl-9-alpha-fluoro-delta1-hydrocortisone

16-alpha-Methyl-9-alpha-fluoroprednisolone

16.alpha.-Methyl-9.alpha.-fluoro-1-dehydrocortisol

16.alpha.-Methyl-9.alpha.-fluoroprednisolone

16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol

16alpha-Methyl-9alpha-fluoro-delta(sup 1)-hydrocortisone

16alpha-Methyl-9alpha-fluoroprednisolone

23495-06-9

31375_FLUKA

46165_FLUKA

46165_RIEDEL

50-02-2

50-02-2; C15643; Dexamethasone

50-02-2; CPD001227192; Dexamethasone; SAM002548948

50-02-2; D00292; Decadron (TN); Dexamethasone (JP16/USP/INN); Maxidex (TN)

681

8054-59-9

9-alpha-Fluoro-16-alpha-methylprednisolone

9.alpha.-Fluoro-16.alpha.-methylprednisolone

906422-84-2

9A-FLUORO-16BETA-METHYLPREDNISOLONE

9alpha-Fluoro-16alpha-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione

9alpha-Fluoro-16alpha-methylprednisolone

AC-11056

AC1L1L1H

AC1Q29DM

Adexone

Aeroseb-D

Aeroseb-Dex

AI3-50934

Alcon Brand of Dexamethasone

Anaflogistico

Aphtasolon

Aphthasolone

Auxiron

Azium

Azium (Veterinary)

BAN

Betamethasone

BIDD:ER0494

BIDD:PXR0060

Bisu Ds

BRD-K38775274-001-02-3

BRD-K38775274-001-06-4

BSPBio_000995

C15643

C22H29FO5

Calonat

CCRIS 7067

CHEBI:41873; CHEBI:4461

CHEBI:41879

CHEMBL384467

CID5743

Corson

Corsone

Cortisumman

CPD-10549

CPD-10549; dexamethasone

CPD001227192

CPD001227192; Dexamethasone; SAM002548948

D00292

D003907

D1756_SIGMA

D4902_SIGMA

D6645_SIGMA

D8893_SIGMA

D9184_SIGMA

Dalalone

DAP000007

DB01234

Decacort

Decacortin

Decaderm

Decadron

Decadron (TN)

Decadron Tablets, Elixir

Decadron, Dexamethasone

Decadron-La

Decagel

Decaject

Decaject L.A.

Decaject-L.A.

Decalix

Decameth

Decasone

Decaspray

Dectancyl

Dekacort

delta(sup 1)-9-alpha-Fluoro-16-alpha-methylcortisol

delta1-9alpha-Fluoro-16alpha-methylcortisol

Deltafluorene

Dergramin

Deronil

Desadrene

Desametasone

Desametasone [DCIT]

Desamethasone

Desameton

Deseronil

Dex-Ide

Dexa

Dexa Mamallet

Dexa-Cortidelt

Dexa-Cortisyl

Dexa-Mamallet

Dexa-Scheroson

Dexa-Sine

Dexacen-4

Dexacidin

Dexacort

Dexacortal

Dexacortin

Dexadeltone

Dexafarma

Dexair

Dexalona

Dexaltin

Dexametasona

Dexametasona [INN-Spanish]

dexametasona; dexamethasone; dexamethasonum

Dexameth

Dexamethansone

Dexamethason

Dexamethasone (BAN

Dexamethasone (FDA

Dexamethasone (JP15/USP/INN)

Dexamethasone Acetate

Dexamethasone alcohol

Dexamethasone Base

Dexamethasone Intensol

Dexamethasone Sodium Phosphate

Dexamethasone [INN:BAN:JAN]

Dexamethasone, 96%

Dexamethasone, 98%

Dexamethasone-17-acetate

Dexamethasonum

Dexamethasonum [INN-Latin]

Dexamethazone

Dexamonozon

Dexapolcort

Dexapos

Dexaprol

DexaSite

Dexason

Dexasone

Dexinolon

Dexinoral

Dexone

Dexone 0.5

Dexone 0.75

Dexone 1.5

Dexone 4

Dexonium

Dexpak

Dextelan

Dezone

Dinormon

DNC000834

DXM

Dxms

ECR Brand of Dexamethasone

EINECS 200-003-9

FDA

Fluormethylprednisolone

Fluormone

Fluorocort

Fortecortin

Foy Brand of Dexamethasone

FT-0080377

Gammacorten

Hexadecadrol

Hexadrol

Hexadrol Elixir

Hexadrol Tablets

Hl-Dex

HMS1792A17

HMS1990A17

HMS2089N13

HSDB 3053

I06-1196

IBI-10090

ICN Brand of Dexamethasone

INN

IontoDex

Isopto-Dex

ISV-305

JAN

KJM429

Lokalison F

Loverine

LS-193763

LS-7300

Luxazone

Maxidex

Maxitrol

Mediamethasone

Merck Brand of Dexamethasone

Merz Brand 1 of Dexamethasone

Merz Brand 2 of Dexamethasone

Methylfluorprednisolone

Mexidex

MFCD00064136

Millicorten

MK 125

MLS001055412

MLS001332507

MLS001332508

MolMap_000018

MolPort-003-846-433

Mymethasone

NCGC00091019-01

NCGC00091019-02

NCGC00091019-03

NCGC00091019-04

NCGC00091019-05

nchembio809-comp2

NCI60_003067

NSC 34521

NSC34521

Ocu-Trol

Oradexon

OTO-104

Pet Derm Iii

Pet-Derm Iii

Policort

Posurdex

Prednisolon F

Prednisolone F

Prednisolone, 9.alpha.-fluoro-16.alpha.-methyl-

Prednisolone, 9alpha-fluoro-16alpha-methyl-

pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11b,16a)-

Prodex

QA-7671

S1322_Selleck

SAM002548948

SGCUT00126

Sk-Dexamethasone

SMP1_000092

SMR000857119

SMR001227192

Spectrum5_002019

Spoloven

ST50307091

Sunia Sol D

Superprednol

TL8003317

to_000038

Turbinaire

UNII-7S5I7G3JQL

USP); Dexamethasone Metasulfobenzoate Sodium (JAN); Dexamethasone Palmitate (JAN); Dexamethasone Valerate (JAN)

Visumetazone

WLN: L E5 B666 OV KU MUTJ A1 BF CQ E1 FV1Q FQ G1

ZINC03875332

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) 2.06 3.98 -16.38 3 5 0 95 392.467 2

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.784 Bitter DB
MP 253 - 255 Enamine Building Blocks
MP 253...255 Enamine Building Blocks
Mp [°C] 255 - 261 Acros Organics
ALOGPS_SOLUBILITY 5.05e-02 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% APIChem
Melting_Point ca 260? dec. Alfa-Aesar
Melting_Point ca 260° dec. Alfa-Aesar
UniProt Database Links CATE_RAT; CDA7L_HUMAN; CDA7L_MOUSE; CDA7L_RAT; CEA19_HUMAN; CHID1_HUMAN; COT2_BOVIN; COT2_CHICK; COT2_HUMAN; COT2_MOUSE; COT2_RAT; CP2A6_HUMAN; CP3A2_RAT; CP3AB_MOUSE; CP3AI_RAT; CP3AV_MESAU; DCSTP_HUMAN; DDIT4_MOUSE; DDIT4_RAT; DEXI_DANRE; DEXI_HUMAN; DE ChEBI
Patent Database Links EP0769300; EP0806140; EP0970694; EP1110552; EP1176140; EP1310488; EP1382339; EP1438962; EP1527772; EP1543839; EP1559778; EP1584682; EP1588702; EP1611877; EP1611879; EP1616569; EP1621219; EP1625854; EP1629833; EP1637126; EP1637156; EP1637164; EP1659172; EP ChEBI
Therapy glucocorticoid SMDC Pharmakon
H phrase H351: Suspected of causing cancer Acros Organics
Target IL Receptor Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 207696704 NIH Clinical Collection via PubChem
Therapy Nuclear receptor ligands: corticosteroid SMDC Iconix
P phrase P281: Use personal protective equipment as required Acros Organics
R phrase R40: Limited evidence of a carcinogenic effect. Acros Organics
S phrase S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 207696704 NIH Clinical Collection via PubChem
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.38 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 5 0.42 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 20 0.38 Functional ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 3), Other Other 48 0.37 Functional ≤ 10μM
Z80301-2-O N9 (cluster #2 Of 2), Other Other 74 0.36 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 860 0.30 Functional ≤ 10μM
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 7 0.41 Functional ≤ 10μM
Z80954-3-O HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other Other 2 0.43 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 17 0.39 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 5 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.30 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 22 0.38 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.51 0.46 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.30 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.30 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.30 Binding ≤ 10μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 22 0.38 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.51 0.46 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.30 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.30 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.2 0.48 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 17 0.39 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 0.5 0.47 Functional ≤ 10μM
Z80178 Z80178 J774.A1 (Macrophage Cells) 48 0.37 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 0.1 0.50 Functional ≤ 10μM
Z80301 Z80301 N9 74 0.36 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 20 0.38 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 10 0.40 Functional ≤ 10μM
Z81338 Z81338 T-cells 5 0.42 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 50 0.37 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Circadian Clock

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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