Details of the Drug

General Information of Drug (ID: DMAWEQH)

Drug Name

3-MeSO2-DDE

Synonyms

1-Chloro-4-(2,2-dichloro-1-(4-chlorophenyl)ethenyl)-3-(methylsulfonyl)benzene; Meso2-dde; 62938-14-1; 3-Methylsulfonyl-dde; 3-Meso(2)-dde; AC1Q3QDJ; AC1L3O8E; CTK2F6395; DTXSID20212143; 5-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)vinyl]phenyl methyl sulfone; 2-(2-methylsulphonyl-4-chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethene; Benzene, 4-chloro-1-(2,2-dichloro-1-(4-chlorophenyl)ethenyl)-2-(methylsulfonyl)-

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): 1

Molecular Weight (mw)

396.1

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H10Cl4O2S
IUPAC Name: 4-chloro-1-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]-2-methylsulfonylbenzene
Canonical SMILES: CS(=O)(=O)C1=C(C=CC(=C1)Cl)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C15H10Cl4O2S/c1-22(20,21)13-8-11(17)6-7-12(13)14(15(18)19)9-2-4-10(16)5-3-9/h2-8H,1H3
InChIKey: YQCQEXWXRQQMAR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 119115
CAS Number: 62938-14-1
TTD ID: D0X4LQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 11B1, mitochondrial (CYP11B1)	OTKKL894	C11B1_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 11B2, mitochondrial (CYP11B2)	OTIOLWYN	C11B2_HUMAN	Gene/Protein Processing	[2]
Steroid 21-hydroxylase (CYP21A2)	OTN0UDVP	CP21A_HUMAN	Gene/Protein Processing	[2]
Steroidogenic acute regulatory protein, mitochondrial (STAR)	OTFEZ5AI	STAR_HUMAN	Gene/Protein Processing	[2]

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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
Steroid 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Effects of 3-MeSO2-DDE and some CYP inhibitors on glucocorticoid steroidogenesis in the H295R human adrenocortical carcinoma cell line. Toxicol In Vitro. 2002 Apr;16(2):113-21.
2	Biphasic hormonal responses to the adrenocorticolytic DDT metabolite 3-methylsulfonyl-DDE in human cells. Toxicol Appl Pharmacol. 2010 Feb 1;242(3):281-9.