Details of the Drug

General Information of Drug (ID: DMRMHE8)

Drug Name

Dimepheptanol

Synonyms

Dimepheptanol; Methadol; Racemethadol; Pangerin; Bimethadol; 545-90-4; NIH 2933; Betamethadol; Betametadol; 6-DIMETHYLAMINO-4,4-DIPHENYL-3-HEPTANOL; 3-HEPTANOL, 6-(DIMETHYLAMINO)-4,4-DIPHENYL-; Dimepheptanolum; Dimefeptanol; Dimefeptanolo; Bimethadolum; (-)-beta-Methadol; Betametadolo [DCIT]; (3S,6R)-Methadol; beta-Methadol, (-)-; Betametadol [INN-Spanish]; Dimefeptanolo [DCIT]; Betamethadolum [INN-Latin]; 3-Heptanol,4-diphenyl-, hydrochloride; Betamethadol [INN:BAN:DCF]; DEA No. 9609; Dimefeptanol [INN-Spanish]; Dimepheptanolum [IN

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)

311.5

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H29NO
IUPAC Name: 6-(dimethylamino)-4,4-diphenylheptan-3-ol
Canonical SMILES: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O
InChI: InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3
InChIKey: QIRAYNIFEOXSPW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 28397
ChEBI ID: CHEBI:135332
CAS Number: 545-90-4
TTD ID: D0HC3H

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	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_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
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

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References

1	Synthesis of analogues of acetylmethadol and methadol as potential narcotic antagonists. J Med Chem. 1981 Jul;24(7):903-6.