General Information of the Compound
Compound ID
CP0552232
Compound Name
3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea
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Synonyms
3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea
3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
BDBM50203352
CHEMBL384701
GQGGDNLJDZHJKN-UHFFFAOYSA-N
GTPL1319
SCHEMBL3990193
tetralin_urea analogue (7o)
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Structure
Formula
C26H31ClFN5O
Molecular Weight
484.019
Canonical SMILES
CN1CCN(CCCN(C2CCc3ccc(cc3C2)C#N)C(=O)Nc2ccc(F)c(Cl)c2)CC1
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InChI
InChI=1S/C26H31ClFN5O/c1-31-11-13-32(14-12-31)9-2-10-33(26(34)30-22-6-8-25(28)24(27)17-22)23-7-5-20-4-3-19(18-29)15-21(20)16-23/h3-4,6,8,15,17,23H,2,5,7,9-14,16H2,1H3,(H,30,34)
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InChIKey
GQGGDNLJDZHJKN-UHFFFAOYSA-N
Physicochemical Property
logP
4.37968
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
62.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
34

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11691555
SID: 16795906
ChEMBL ID
CHEMBL384701
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01027, Melanin-concentrating hormone receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 8.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( tetralin_urea analogue (7o) )
Drug Name tetralin_urea analogue (7o)
Target(s)
Melanin-concentrating hormone receptor 1 (MCHR1)
 Target Info 
Antagonist