Details of the Drug

General Information of Drug (ID: DMEWZ80)

Drug Name
ICI-199441
Synonyms
115199-84-3; ICI-199,441 HYDROCHLORIDE; ICI 199,441 hydrochloride; Ici 199441; Ici 199,441; AC1MIZCX; N-(2-(N-Methyl-3,4-dichlorophenylacetamido)-2-phenylethyl)pyrrolidine; SCHEMBL7647023; CTK8E9897; MolPort-023-275-929; AKOS024458644; (S)-3,4-Dichloro-N-methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)benzeneacetamide monohydrochloride; RT-013313; B6448; J-003264; Benzeneacetamide, 3,4-dichloro-N-methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)-, monohydrochloride, (S)-
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) 391.3
Topological Polar Surface Area (xlogp) 4.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H24Cl2N2O
IUPAC Name
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
Canonical SMILES
CN([C@H](CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1
InChIKey
AEJOEPSMZCEYJN-HXUWFJFHSA-N
Cross-matching ID
PubChem CID
3082718
ChEBI ID
CHEBI:93291
CAS Number
116508-24-8
TTD ID
D03SAV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [2]
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 [3]
Urotensin II receptor (UTS2R) TTW5UDX UR2R_HUMAN Inhibitor [4]
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

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