Details of the Drug

General Information of Drug (ID: DMMEDJT)

Drug Name

OXDEX

Synonyms

Dexamethasone-17-carboxamide; CHEMBL483096; 82137-90-4; DX-17-Carboxamide; OXDEX; 17-Dxb; 17-Carboxamide dexamethasone; Dexamethasone-17beta-carboxamide; AC1L1YA1; DTXSID30231582; BDBM50271344; Androsta-1,4-diene-17-carboxamide, 9-fluoro-11,17-dihydroxy-16-methyl-3-oxo-, (11beta,16alpha,17alpha)-; (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

377.4

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H28FNO4
IUPAC Name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)N)O)C)O)F)C
InChI: InChI=1S/C21H28FNO4/c1-11-8-15-14-5-4-12-9-13(24)6-7-18(12,2)20(14,22)16(25)10-19(15,3)21(11,27)17(23)26/h6-7,9,11,14-16,25,27H,4-5,8,10H2,1-3H3,(H2,23,26)/t11-,14+,15+,16+,18+,19+,20+,21+/m1/s1
InChIKey: PILCISDJZUQFIS-AFKBWYBQSA-N

Cross-matching ID

PubChem CID: 63052
CAS Number: 82137-90-4
TTD ID: D0S9KH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glucocorticoid receptor messenger RNA (GCR mRNA)	TTOZRK6	GCR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glucocorticoid receptor messenger RNA (GCR mRNA)	DTT	NR3C1	3.19E-02	0.54	1.67

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Investigation of the relative cellular permeability of DNA-binding pyrrole-imidazole polyamides. J Med Chem. 2009 Aug 13;52(15):4604-12.