XRD

Clobetasol propionate

Created:	2021-01-07
Last modified:	2021-11-08

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	8
Bond Count	67
Aromatic Bond Count	0

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Chemical Component Summary
Name	Clobetasol propionate
Synonyms	(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
Systematic Name (OpenEye OEToolkits)	[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-17-(2-chloranylethanoyl)-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
Formula	C₂₅ H₃₂ Cl F O₅
Molecular Weight	466.97
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1=CC(C=C3C1(C)C2(C(CC4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)F)=O
SMILES	CACTVS	3.385	CCC(=O)O[C]1([CH](C)C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]12C)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl
Canonical SMILES	CACTVS	3.385	CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
InChI	InChI	1.03	InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKey	InChI	1.03	CBGUOGMQLZIXBE-XGQKBEPLSA-N

Drug Info: DrugBank

DrugBank ID	DB01013
Name	Clobetasol propionate
Groups	approved
Description	Clobetasol propionate is a prednisolone derivative with higher specificity for glucocorticoid receptors than mineralocorticoid receptors.[L11815] It has demonstrated superior activity compared to [fluocinonide][A190963] and was first described in the literature in 1974.[A190936] Clobetasol Propionate was granted FDA approval on 27 December 1985.[L11809]
Synonyms	Clobetasol propionate clobetasol 17-propanoate 21-chloro-9-fluoro-11β,17-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione 17-propionate clobetasol 17-propionate Clobetasol propionate E
Brand Names	Teva-clobetasol Clobetasol Propionate Cream USP, 0.05% Clobetasol Propionate Cream USP, 0.05% Clobetasol Propionate Emollient Formulation Alti-clobetasol Propionate Scalp Application 0.05% Dermovate Crm 0.05% Tovet (emollient formulation) Tovet Foam (Emollient Formulation) Clobetasol Propionate 0.05% / Levocetirizine Dihydrochloride 2% Clobetasol Propionate Alti-clobetasol Propionate Ont 0.05% Clobetasol Propionate Oint 0.05% Odan Clobetasol Spray Clobetasol Propionate (emollient) Dermovate Cream Clobetex Impoyz PMS-clobetasol Cream Reddy-clobetasol Shampoo Novo-clobetasol Ointment - 0.05% Clobetasol Propionate (Emollient) Clobex Shampoo Olux Clobex Dermovate Ont 0.05% Penta-clobetasol Cream Clobetasol Propionate Cream Taro-clobetasol Cream USP, 0.05% Clobex Shampoo 0.05% Olux-E Calcipotriene 0.005% / Clobetasol Propionate 0.05% Ciclopirox Olamine 0.77% / Clobetasol Propionate 0.05% / Salicylic Acid 3%. Clobetasol Propionate 0.05% / Niacinamide 4% Taro-clobetasol Ointment USP, 0.05% Clodan Kit PMS-clobetasol Ointment Niacinamide 4% / Clobetasol Propionate 0.05% Dermovate Ointment Clobetasol Cream 0.05% Cormax Scalp Application Mylan-clobetasol Ointment Clobex Spray Clobetasol Ointment 0.05% Clobetasol Propionate ANDA Clobetavix Alti-clobetasol Propionate Cream 0.05% Clobetasol Propionate Emulsion Jamp Clobetasol Spray Tasoprol Temovate E Mylan-clobetasol Cream Novo-clobetasol Crm 0.05% Clobeta Impeklo Taro-clobetasol Shampoo Clobetair Clobex Lotion Temovate Scalp Application Clobetasol Propionate 0.05% / Coal Tar 8% / Salicylic Acid 6% Clobetasol Scalp Application 0.05% PMS-clobetasol Apo-clobetasol Spray Dermovate Scalp Application Dermovate Scalp Application .05% Taro-clobetasol Topical Solution USP, 0.05% PMS-clobetasol Scalp Application Clobetasol Propionate (Emmolient) Clodan Taro-clobetasol Spray Temovate Sandoz Clobetasol Ciclopirox 1% / Clobetasol Propionate 0.05% Cormax Mylan-clobetasol Scalp Application
Indication	Clobetasol propionate is indicated to treat moderate to severe plaque psoriasis[L11818,L11821,L11824] as well as inflammatory and pruritic manifestations of corticosteroid responsive dermatoses.[L11815,L11827]
Categories	Adrenal Cortex Hormones Anti-Inflammatory Agents Corticosteroids Cytochrome P-450 CYP3A Inducers Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inducers Cytochrome P-450 CYP3A4 Inducers (strength unknown) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Inducers Cytochrome P-450 CYP3A5 Inducers (strength unknown) Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Substrates Fused-Ring Compounds Glucocorticoids Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Hyperglycemia-Associated Agents Immunosuppressive Agents Pregnadienes Pregnadienetriols Pregnanes Steroids Steroids, Fluorinated Thyroxine-binding globulin inhibitors
CAS number	25122-46-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glucocorticoid receptor	MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAV...	unknown	agonist
Annexin A1	MAMVSEFLKQAWFIENEEQEYVQTVKSSKGGPGSAVSPYPTFNPSSDVAA...	unknown	inducer
Mineralocorticoid receptor	METKGYHSLPEGLDMERRWGQVSQAVERSSLGPTERTDENNYMEIVNVSC...	unknown	agonist
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate,inducer
Cytochrome P450 3A5	MDLIPNLAVETWLLLAVSLVLLYLYGTRTHGLFKRLGIPGPTPLPLLGNV...	unknown	inducer
Corticosteroid-binding globulin	MPLLLYTCLLWLPTSGLWTVQAMDPNAAYVNMSNHHRGLASANVDFAFSL...	unknown	binder
Serum albumin	MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIA...	unknown	binder
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682