Details of the Drug

General Information of Drug (ID: DMB1U8V)

Drug Name
CYCLORPHAN
Synonyms
17-(Cyclopropylmethyl)morphinan-3-ol; 4163-15-9; UNII-U6Z73N36V0; EINECS 224-007-5; CHEMBL49269; (-)-3-Hydroxy-N-cyclopropylmethylmorphinan; U6Z73N36V0; Morphinan, (-)-3-hydroxy-N-cyclopropylmethyl-; Morphinan-3-ol, 17-(cyclopropylmethyl)- (8CI,9CI); SCHEMBL159134; CTK4I5050; ZINC4215487; PDSP2_000668; BDBM50135800; N-cyclopropylmethyl 3-hydroxymorphinan; 3-Hydroxy-N-cyclopropylmethylmorphinan; LS-91818; (-)-17-(Cyclopropylmethyl)morphinan-3-ol; (-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandelate
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) 297.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H27NO
IUPAC Name
(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Canonical SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC5CC5
InChI
InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1
InChIKey
NLBUEDSBXVNAPB-DFQSSKMNSA-N
Cross-matching ID
PubChem CID
5359966
ChEBI ID
CHEMBL49269
CAS Number
4163-15-9
TTD ID
D05FEQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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 [2]
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Inhibitor [1]
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Kappa-type opioid receptor (OPRK1) OTXCZF4L OPRK_HUMAN Protein Interaction/Cellular Processes [3]
Mu-type opioid receptor (OPRM1) OT16AAT8 OPRM_HUMAN Protein Interaction/Cellular Processes [3]
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 and opioid receptor affinity of morphinan and benzomorphan derivatives: mixed kappa agonists and mu agonists/antagonists as potential pha... J Med Chem. 2000 Jan 13;43(1):114-22.
2 Synthesis and opioid receptor binding affinities of 2-substituted and 3-aminomorphinans: ligands for mu, kappa, and delta opioid receptors. J Med Chem. 2010 Jan 14;53(1):402-18.
3 Aminothiazolomorphinans with mixed and opioid activity. J Med Chem. 2011 Mar 24;54(6):1903-13. doi: 10.1021/jm101542c. Epub 2011 Feb 25.