ICI-199441 HYDROCHLORIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H24Cl2N2O.ClH
Molecular Weight	427.795
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

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

InChI

InChIKey=VFLWVWZSDBTGQJ-VEIFNGETSA-N

InChI=1S/C21H24Cl2N2O.ClH/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;1H/t20-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C21H24Cl2N2O
Molecular Weight	391.334
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

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

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Targets

Primary Target	Pharmacology	Potency
Beta-3 adrenergic receptor 54	Agonist 2,752
EntrezGene ID 100717592 3	Antagonist 2,849	1.6 nM [EC50]
Kappa opioid receptor 115	Agonist 2,752	0.04 nM [Ki]
Mu opioid receptor 231	Binding Agent 1,076	53.0 nM [Ki]
Delta opioid receptor 81	Binding Agent 1,076	24.0 nM [Ki]
Cytochrome P450 2D6 62	Inhibitor 8,504	26.0 nM [IC50]
Beta-3 adrenergic receptor 54	Agonist 2,752
Beta-1 adrenergic receptor 163	Antagonist 2,849
Beta-2 adrenergic receptor 209	Antagonist 2,849

PubMed

Show entries

Title	Date	PubMed
Beta 1- and beta 2-adrenoceptor antagonist activities of ICI-215001, a putative beta 3-adrenoceptor agonist.	1994 May	7913381
Complete stereospecific cyclopropanation of alpha,beta-unsaturated amides promoted by Sm/CH2I2.	2002 Jun 3	19750632
Photodissociation of diiodomethane in acetonitrile solution and fragment recombination into iso-diiodomethane studied with ab initio molecular dynamics simulations.	2004 Aug 1	15260775
Diversity-oriented synthesis of azaspirocycles.	2004 Aug 19	15330670
Effect of temperature on the surface free energy of amorphous carbon films.	2004 Dec 1	15476788

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Substance Class	Chemical
Record UNII	CT5E310AJL
Record Status	`Validated (UNII)`
Record Version

Show entries

Name

Type

Language

ICI-199,441 HYDROCHLORIDE

Preferred Name

English

ICI-199441 HYDROCHLORIDE

Code

English

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

Systematic Name

English

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

Systematic Name

English

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

Systematic Name

English

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Code System

Code

Type

Description

CAS

115199-84-3

PRIMARY

CAS

136378-38-6

NON-SPECIFIC STEREOCHEMISTRY

FDA UNII

CT5E310AJL

PRIMARY

EPA CompTox

DTXSID60921646

PRIMARY

PUBCHEM

3082717

PRIMARY

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					Q5R50X7L6M

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ACTIVE MOIETY

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SMILES

InChI

Approval Year

Targets

PubMed

Patents