Details of the Drug

General Information of Drug (ID: DMS0AFE)

Drug Name

Desoxycorticosterone Acetate

Synonyms

Doca

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

372.5

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Adverse Drug Reaction (ADR)

ADR Term	Variation	Related DOT	DOT ID	REF
Hypertension	Not Available	AQP2	OTQLBKK6	[2]
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Chemical Identifiers

Formula: C23H32O4
IUPAC Name: [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Canonical SMILES: CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
InChIKey: VPGRYOFKCNULNK-ACXQXYJUSA-N

Cross-matching ID

PubChem CID: 5952
ChEBI ID: CHEBI:34671
CAS Number: 56-47-3
DrugBank ID: DB06780
TTD ID: D02CJX
INTEDE ID: DR0440

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mineralocorticoid receptor (MR)	TT26PHO	MCR_HUMAN	Modulator	[3]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[4]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aquaporin-2 (AQP2)	OTQLBKK6	AQP2_HUMAN	Drug Response	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Mineralocorticoid receptor (MR)	DTT	NR3C2	7.31E-01	-5.31E-04	-1.53E-03
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	2.76E-01	-4.64E-01	-9.16E-01

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
3	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
4	Progress in Brain Research. Chapter 11 - Steroidogenic Enzymes in the Brain: Morphological Aspects. 2010, 181:193-207.