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]
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
CHEMBL135332
CAS Number
545-90-4
TTD ID
D0HC3H
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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) Jump to Detail Molecular Expression Atlas of This Drug

References

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