Details of the Drug

General Information of Drug (ID: DMJEN45)

Drug Name
Cyclohexyl-(3,4-dichloro-phenyl)-acetonitrile
Synonyms CHEMBL432482; Cyclohexyl-(3,4-dichloro-phenyl)-acetonitrile; SCHEMBL5903164; BDBM50126935
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): 1 Molecular Weight (mw) 268.2
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C14H15Cl2N
IUPAC Name
2-cyclohexyl-2-(3,4-dichlorophenyl)acetonitrile
Canonical SMILES
C1CCC(CC1)C(C#N)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C14H15Cl2N/c15-13-7-6-11(8-14(13)16)12(9-17)10-4-2-1-3-5-10/h6-8,10,12H,1-5H2
InChIKey
HAXWFRNRCIQCDM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10084369
TTD ID
D0L4HU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serotonin transporter (SERT) TT3ROYC SC6A4_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
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and evaluation of dopamine and serotonin transporter inhibition by oxacyclic and carbacyclic analogues of methylphenidate. J Med Chem. 2003 Apr 10;46(8):1538-45.