Details of the Drug

General Information of Drug (ID: DM7EKAF)

Drug Name

Dimethylthiambutene

Synonyms

Dimethylthiambutene; Dimethibutin; Ohton; Dimetiltiambuteno; Aminobutene; Dimethylthiambutenum; Kobaton; N,N,1-Trimethyl-3,3-di-2-thienylallylamine; 3-Dimethylamino-1,1-bis(2-thienyl)-1-butene; 524-84-5; 3-Dimethylamino-1,1-di-(2'-thienyl)-1-butene; Dimetiltiambutene [DCIT]; N,N,1-Trimethyl-3,3-di(2-thienyl)-2-propenylamine; Dimetiltiambuteno [INN-Spanish]; Dimethylthiambutenum [INN-Latin]; Dimethylthiambutene [INN:BAN:DCF]; 338C48; Allylamine, N,N,1-trimethyl-3,3-di-2-thienyl-; BRN 0084891; DEA No. 9619; CHEBI:59781; NIH4542

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Affected Organisms

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

263.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H17NS2
IUPAC Name: N,N-dimethyl-4,4-dithiophen-2-ylbut-3-en-2-amine
Canonical SMILES: CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C
InChI: InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3
InChIKey: CANBGVXYBPOLRR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10668
ChEBI ID: CHEBI:59781
CAS Number: 524-84-5
UNII: 915D88LM9O
DrugBank ID: DB01444
TTD ID: D04EZN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Agonist	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Agonist	[1]

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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
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.