Details of the Drug

General Information of Drug (ID: DMPGR1E)

Drug Name

Clascoterone

Synonyms

CB-03-01

Indication

Disease Entry	ICD 11	Status	REF
Acne vulgaris	ED80	Approved	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

402.5

Topological Polar Surface Area (xlogp)

3.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

ADMET Property

Absorption AUC: The area under the plot of plasma concentration (AUC) of drug is 37.1 +/- 22.3 mcgh/L [2]
Absorption Cmax: The maximum plasma concentration (Cmax) of drug is 4.5 +/- 2.9 mcg/L [2]
Metabolism: The drug is metabolized via skin [3]

Chemical Identifiers

Formula: C24H34O5
IUPAC Name: [(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
Canonical SMILES: CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)CO
InChI: InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1
InChIKey: GPNHMOZDMYNCPO-PDUMRIMRSA-N

Cross-matching ID

PubChem CID: 11750009
CAS Number: 19608-29-8
DrugBank ID: DB12499
TTD ID: D08TEJ
ACDINA ID: D00952

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor (AR)	TTS64P2	ANDR_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Acne vulgaris

ICD Disease Classification

ED80

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Androgen receptor (AR)	DTT	AR	2.13E-01	-0.07	-0.11

Molecular Expression Atlas (MEA)

MEA Detail

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Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Alpha-tocopherol	E00243	14985	Antimicrobial preservative; Antioxidant
Cetyl alcohol	E00061	2682	Coating agent; Emollient; Emulsifying agent; Stiffening agent
Citric acid monohydrate	E00271	22230	Acidulant; Antioxidant; Buffering agent; Complexing agent; Flavoring agent
Edetate disodium	E00186	8759	Complexing agent
Polysorbate 80	E00665	Not Available	Dispersing agent; Emollient; Emulsifying agent; Plasticizing agent; Solubilizing agent; Surfactant; Suspending agent
Propylene glycol	E00040	1030	Antimicrobial preservative; Humectant; Plasticizing agent; Solvent
Water	E00035	962	Solvent
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⏷ Show the Full List of 7 Pharmaceutical Excipients of This Drug

Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Clascoterone 1% cream	1%	Cream	Topical

Jump to Detail Pharmaceutical Formulation Page of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
2	Mazzetti A, Moro L, Gerloni M, Cartwright M: Pharmacokinetic Profile, Safety, and Tolerability of Clascoterone (Cortexolone 17-alpha propionate, CB-03-01) Topical Cream, 1% in Subjects With Acne Vulgaris: An Open-Label Phase 2a Study J Drugs Dermatol. 2019 Jun 1;18(6):563.
3	FDA Approved Drug Products: WINLEVI (clascoterone) cream, for topical use
4	Dehydroepiandrosterone, glucose-6-phosphate dehydrogenase, and longevity. Ageing Res Rev. 2004 Apr;3(2):171-87.
5	Androgen receptor as a target in androgen-independent prostate cancer. Urology. 2002 Sep;60(3 Suppl 1):132-8; discussion 138-9.
6	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
7	Molecular mechanism of androgen action. Trends Endocrinol Metab. 1998 Oct 1;9(8):317-24.
8	Ouellet M, Percival MD: Effect of inhibitor time-dependency on selectivity towards cyclooxygenase isoforms. Biochem J. 1995 Feb 15;306 ( Pt 1):247-51.
9	Androgen receptor overexpression induces tamoxifen resistance in human breast cancer cells. Breast Cancer Res Treat. 2010 May;121(1):1-11.
10	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
11	2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
12	CX3CR1 is expressed by prostate epithelial cells and androgens regulate the levels of CX3CL1/fractalkine in the bone marrow: potential role in prostate cancer bone tropism. Cancer Res. 2008 Mar 15;68(6):1715-22.
13	Expression of androgen receptor on fibroblast and hepatocyte of rats after deep second-degree burn caused by scalding. Sichuan Da Xue Xue Bao Yi Xue Ban. 2005 May;36(3):362-4.