General Information of the Compound
Compound ID
CP0095111
Compound Name
BETAMETHASONE
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Synonyms
1,4-Pregnadiene-3,20-dione-9alpha-fluoro-16 beta-methyl-11 beta,17alpha,21-triol
16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dione
378-44-9
9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
9-Fluoro-11-beta,17,21-trihydroxy-16-beta-methylpregna-1,4-diene-3,20-dione
9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione
9-Fluoro-16beta-methylprednisolone
9-alpha-Fluoro-16-beta-methylprednisolone
9alpha-Fluoro-16 beta-methyl-prednisolone
9alpha-Fluoro-16beta-methylprednisolone
Bebate
Becort
Bedifos
Beta-Methasone
Beta-Methasone alcohol
Betacorlan
Betacortril
Betadexamethasone
Betafluorene
Betamamallet
Betametasona
Betametasona [INN-Spanish]
Betametasone
Betametasone [DCIT]
Betamethasone
Betamethasone (JP15/USP/INN)
Betamethasone Base
Betamethasone Valearate
Betamethasone [USAN:BAN:INN:JAN]
Betamethasone [USAN:INN:BAN:JAN]
Betamethasone alcohol
Betamethasone cream
Betamethasone sodium phosphate
Betamethasonum
Betamethasonum [INN-Latin]
Betamethasonvalerat Mikron
Betamethazone
Betapredol
Betasolon
Betnelan
Betnovate (TN)
Betsolan
Celestene
Celeston
Celestona
Celestone
Celestone (TN)
Celestone Syrup and Tablets
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470, Betamethasone
Cellestoderm
Cidoten
Desacort-Beta
Diprolene (TN)
Diprosone (TN)
Flubenisolone
Hormezon
LT00441022
Lotrisone (TN)
Luxiqo
Methazon
Rinderon
Rinderon (TN)
Rinderon A
SCH 4831
SCH-4831
Visubeta
beta-Methasone
beta-Methasone alcohol
betamethasone
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Structure
Formula
C22H29FO5
Molecular Weight
392.467
Canonical SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
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InChI
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
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InChIKey
UREBDLICKHMUKA-DVTGEIKXSA-N
CAS
378-44-9
Physicochemical Property
logP
1.8957
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
94.83
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9782
SID: 15004923
ChEMBL ID
CHEMBL632
DrugBank ID
DB00443
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000162 HeLa S3 Homo sapiens (Human)  2
1
IC50 = 7.735 nM
   TI
   LI
   LO
   TS
2
Ki = 3.516 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 3662.6 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Betamethasone )
Drug Name Betamethasone
Indication
Inflammation
Approved
Inflammation
Approved
Target(s)
Glucocorticoid receptor (NR3C1)
Agonist