Molecular Details

DICL_CP_0329514 - (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0329514

PubChem CID

68617

Molecular Formula

C₁₇H₁₇Cl₂N

Molecular Weight

306.236 g/mol

Synonyms/Alias

[sertraline; 79617-96-2; (1S;4S)-4-(3;4-dichlorophenyl)-N-methyl-1;2;3;4-tetrahydronaphthalen-1-amine; Sertralina; Sertralinum; (+)-Sertraline; Sertralinum [Latin]; Cp 51974; cis-(+)-sertraline; (1S;4...[sertraline; 79617-96-2; (1S;4S)-4-(3;4-dichlorophenyl)-N-methyl-1;2;3;4-tetrahydronaphthalen-1-amine; Sertralina; Sertralinum; (+)-Sertraline; Sertralinum [Latin]; Cp 51974; cis-(+)-sertraline; (1S;4S)-sertraline; QUC7NX6WMB; UNII-QUC7NX6WMB; HSDB 7037; (1S-cis)-1;2;3;4-Tetrahydro-4-(3;4-dichlorophenyl)-N-methyl-1-naphthalenamine; Sertraline (INN); BRN 5753709; CHEBI:9123; CHEMBL809; DTXSID6023577; Sertralina [Spanish]; Sertralinum (Latin); CP-519741; SERTRALINE [INN]; Sertraline [INN:BAN]; 1-Naphthalenamine; 1;2;3;4-tetrahydro-4-(3;4-dichlorophenyl)-N-methyl-; (1S-cis)-; 1-Naphthalenamine; 4-(3;4-dichlorophenyl)-1;2;3;4-tetrahydro-N-methyl-; (1S;4S)-; TBA-2010_Sertraline_1; (1S;4S)-4-(3;4-dichlorophenyl)-N-methyl-tetralin-1-amine; (R;R)-Sertraline; MLS001401398; C17H17Cl2N; SMR000596516; SRE; NCGC00092386-03; SMR000466298; 79617-95-1; (1R;4R)-4-(3;4-Dichlorophenyl)-1;2;3;4-tetrahydro-N-methyl-1-naphthalenamine; (1R-cis)-4-(3;4-Dichlorophenyl)-1;2;3;4-tetrahydro-N-methyl-1-Naphthalenamine; (1R;4R)-4-(3;4-Dichlorophenyl)-1;2;3;4-tetrahydro-N-methyl-1-naphthalenamine; CP 51973; Sertraline; 1-Naphthalenamine; 4-(3;4-dichlorophenyl)-1;2;3;4-tetrahydro-N-methyl-; (1S-cis)-; (+)-Sertraline; (1S;4S)-4-(3;4-Dichlorophenyl)-1;2;3;4-tetrahydro-N-methyl-1-naphthalenamine; (1S;4S)-4-(3;4-Dichlorophenyl)-1;2;3;4-tetrahydro-N-methyl-1-naphthaleneamine; CP 51974; Sertraline Free Base; SERTRALINE [MI]; Prestwick3_001014; Spectrum2_000493; Spectrum3_001079; Spectrum4_001232; SERTRALINE [HSDB]; SERTRALINE [VANDF]; 1-Naphthalenamine;1;2;3;4-tetrahydro-4-(3;4-dichlorophenyl)-N-methyl-; (1S-cis)-; SERTRALINE [WHO-DD]; BIDD:PXR0193; SCHEMBL28701; BSPBio_001167; BSPBio_002698; KBioGR_001724; cid_63009; MLS001195647; MLS002222308; BIDD:GT0768; REGID_for_CID_68617; SPBio_000385; BPBio1_001285; DTXCID203577; GTPL4798; BDBM79021; KBio3_001918; N06AB06; cp-51974; HMS2098K09; HMS2231I09; HMS3715K09; BDBM50028094; NCGC00092386; AKOS016842914; CCG-221014; DB01104; SDCCGSBI-0206734.P002; NCGC00092386-04; NCGC00092386-05; NCGC00092386-06; NCGC00092386-07; NCGC00092386-08; NCGC00092386-09; NCGC00092386-10; NCGC00092386-12; NCGC00092386-27; AC-15639; SBI-0206734.P001; AB00514002; NS00000030; C07246; D02360; EN300-150167; AB00514002_17; AB00514002_18; A839725; Q407617; SR-01000759296; SR-01000759296-5; BRD-K82036761-003-02-1; BRD-K82036761-003-07-0; BRD-K82036761-003-20-3; [(1S;4S)-4-(3;4-dichlorophenyl)tetralin-1-yl]-methyl-amine;hydrochloride; syn-4-(3;4-dichlorophenyl)-N-methyl-1;2;3;4-tetrahydronaphthalen-1-amine; (1S-cis)-4-(3;4-dichlorophenyl)-1;2;3;4-tetrahydro-N-methyl-naphthalenamine; (1S;4S)-4-(3;4-dichlorophenyl)-N-methyl-1;2;3;4-tetrahydronaphthalen-1-amine;hydrochloride; 219736-80-8]

InChI Key

VGKDLMBJGBXTGI-SJCJKPOMSA-N

InChI

InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H...

IUPAC Name

(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

CAS Number

79617-96-2

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

37 39 0 0 0 0 0 0 0 0999 V2000
-4.3469 -1.1798 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 -0.3303 0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 -0.209...

Download SDF File (3174 bytes)

Experimental Data

Activity Data

Target Ion Channel

Volume-regulated anion channel (VRAC)

Uniprot Accession Number

Q8IWT6

Function

Blocker

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 2100 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

−80 mV mV

Temperature

20–23 °C

Test Method

Patch-clamping

Test Species

endothelial (CPAE) cells

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1007/s00210-002-0567-5

URL

N/A (Not available)

PMID

12122503

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

5.1796

Complexity

85.7817

TPSA (Å²)

12.03

H-Bond Donors

H-Bond Acceptors

Ring Count

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