ICI-199441

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H24Cl2N2O
Molecular Weight	391.334
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CN([C@H](CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(Cl)=C(Cl)C=C3

InChI

InChIKey=AEJOEPSMZCEYJN-HXUWFJFHSA-N

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

HIDE SMILES / InChI

Molecular Formula	C21H24Cl2N2O
Molecular Weight	391.334
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Potency
Kappa opioid receptor 108 Target ID: CHEMBL237 Sources: https://www.ncbi.nlm.nih.gov/pubmed/15863335	Agonist 2678	0.04 nM [Ki]
Mu opioid receptor 221 Target ID: CHEMBL233 Sources: https://www.ncbi.nlm.nih.gov/pubmed/15863335	Binding Agent 1064	53.0 nM [Ki]
Delta opioid receptor 77 Target ID: CHEMBL236 Sources: https://www.ncbi.nlm.nih.gov/pubmed/15863335	Binding Agent 1064	24.0 nM [Ki]
Cytochrome P450 2D6 61 Target ID: CHEMBL289 Sources: https://www.ncbi.nlm.nih.gov/pubmed/15863335	Inhibitor 8297	26.0 nM [IC50]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:25:19 GMT 2023` Edited by `admin` on `Sat Dec 16 15:25:19 GMT 2023`
Record UNII	Q5R50X7L6M
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ICI-199441

Code

English

3,4-DICHLORO-N-METHYL-N-((1S)-1-PHENYL-2-(1-PYRROLIDINYL)ETHYL)BENZENEACETAMIDE

Systematic Name

English

ICI-199,441

Code

English

GR-199441

Code

English

BENZENEACETAMIDE, 3,4-DICHLORO-N-METHYL-N-((1S)-1-PHENYL-2-(1-PYRROLIDINYL)ETHYL)-

Systematic Name

English

BENZENEACETAMIDE, 3,4-DICHLORO-N-METHYL-N-(1-PHENYL-2-(1-PYRROLIDINYL)ETHYL)-, (S)-

Systematic Name

English

GR-199,441

Code

English

Code System Code Type Description

EPA CompTox

DTXSID101029523