General Information of the Compound
Compound ID
CP0374520
Compound Name
(R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-2-(4-{2-[1-((S)-2-amino-cyclohexylamino)-ethyl]-phenyl}-piperazin-1-yl)-1-(4-chloro-benzyl)-2-oxo-ethyl]-amide
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Structure
Formula
C37H47ClN6O2
Molecular Weight
643.276
Canonical SMILES
CC(N[C@H]1CCCCC1N)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
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InChI
InChI=1S/C37H47ClN6O2/c1-25(41-32-12-6-5-11-31(32)39)30-10-4-7-13-35(30)43-18-20-44(21-19-43)37(46)34(22-26-14-16-29(38)17-15-26)42-36(45)33-23-27-8-2-3-9-28(27)24-40-33/h2-4,7-10,13-17,25,31-34,40-41H,5-6,11-12,18-24,39H2,1H3,(H,42,45)/t25?,31?,32-,33+,34+/m0/s1
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InChIKey
YMSRZVAVBGVOIM-DOIGXTMPSA-N
Physicochemical Property
logP
4.3511
Rotatable Bonds
9
Heavy Atom Count
46
Polar Areas
102.73
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
46

"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: 44393864
ChEMBL ID
CHEMBL184405
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: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 15 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 13 nM
   TI
   LI
   LO
   TS