Payload Information

General Information of This Payload
Payload ID
PAY0GFOMK
Name
Rotigotine
Synonyms
Rotigotine; 99755-59-6; Neupro; Leganto; SPM 962; (S)-6-(propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol; Rotigotine CDS Patch; SPM-962; Rotigotine [USAN:INN]; Rotigotine CDS; Rotigotine [INN]; Neupro (TN); (6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol; N 0923; CHEMBL1303; UNII-87T4T8BO2E; (6S)-6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol; Rotigotine [USAN:INN:BAN]; 87T4T8BO2E; N 0437, (-)-isomer; DTXSID5046772; SPM-936; SPM-937; 99755-59-6 (free base); N-0437; (-)-(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol; (6s)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol; NCGC00168748-01; (S)-(-)-Rotigotine; C19H25NOS; (-)-N-0437; DTXCID3026772; (2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol; (S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol; (S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7,8-tetrahydro-naphthalen-1-ol; 1-naphthalenol, 5,6,7,8-tetrahydro-6-(propyl (2-(2-thienyl)ethyl)amino-(6S)-; CAS-99755-59-6; C19-H25-N-O-S; (S)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthol; (6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol; (6S)-rotigotine; R5F; N 0924; N-0924; ROTIGOTINE [MI]; ROTIGOTINE [JAN]; Rotigotine (USAN/INN); ROTIGOTINE [USAN]; ROTIGOTINE [VANDF]; D08XAW; D09OQV; rotigotine transdermal patch; ROTIGOTINE [MART.]; ROTIGOTINE [USP-RS]; ROTIGOTINE [WHO-DD]; GTPL941; Rotigotine (JAN/USAN/INN); ROTIGOTINE [EMA EPAR]; SCHEMBL1088585; ROTIGOTINE [ORANGE BOOK]; HSDB 8254; ROTIGOTINE [EP MONOGRAPH]; CHEBI:135351; KFQYTPMOWPVWEJ-INIZCTEOSA-N; HMS3885D17; ROTIGOTINE [USP MONOGRAPH]; EX-A1164; Tox21_112627; BDBM50123626; MFCD00870193; s4274; AKOS016340728; Tox21_112627_1; AC-3547; CCG-267650; CS-0376; DB05271; SS-4572; NCGC00168748-02; HY-75502; LS-178435; R0220; SW220014-1; D05768; F13103; A846076; EN300-26189697; Q411985; J-502471; (-)-2-(N-propyl-N-2-thienylethylamino)-5-hydroxytetralin; (6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol; (6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol; 1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO-(6S)-
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Target(s) D(1A) dopamine receptor (DRD1)
 Target Info 
Structure
Formula
C19H25NOS
Isosmiles
CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O
PubChem CID
59227
InChI
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1
InChIKey
KFQYTPMOWPVWEJ-INIZCTEOSA-N
IUPAC Name
(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
Pharmaceutical Properties
Molecule Weight
315.5
Polar area
51.7
Complexity
337
xlogp Value
4.9
Heavy Count
22
Rot Bonds
6
Hbond acc
3
Hbond Donor
1
The activity data of This Payload
Standard Type Value Units Cell line Disease Model Cell line ID Reference
Half Maximal Effective Concentration (EC50) 0.7 nM
CHO cells
Normal
CVCL_0213 
[1]
Half Maximal Effective Concentration (EC50) 28 nM
CHO cells
Normal
CVCL_0213 
[1]
Half Maximal Effective Concentration (EC50) 3.2 nM
HEK-293T cells
Normal
CVCL_0063 
[2]
Half Maximal Effective Concentration (EC50) 4.1 nM
HEK-293T cells
Normal
CVCL_0063 
[2]
Half Maximal Effective Concentration (EC50) 4.4 nM
HEK-293T cells
Normal
CVCL_0063 
[2]
Half Maximal Inhibitory Concentration (IC50) 59.86 nM
LU-139 cells
Lung small cell carcinoma
CVCL_1390 
Each Antibody-drug Conjugate Related to This Payload
References
Ref 1 Synthesis and SAR study of a novel series of dopamine receptor agonists. Bioorg Med Chem. 2014 Jan 1;22(1):381-92. doi: 10.1016/j.bmc.2013.11.012. Epub 2013 Nov 15.
Ref 2 Hydroxy-Substituted Heteroarylpiperazines: Novel Scaffolds for -Arrestin-Biased D(2)R Agonists. J Med Chem. 2017 Jun 8;60(11):4693-4713. doi: 10.1021/acs.jmedchem.7b00363. Epub 2017 May 18.

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