General Information of the Compound
Compound ID
CP0452768
Compound Name
3-(((1S,3S)-3-(7-methoxy-4-methylquinolin-2-ylamino)cyclopentylamino)methyl)-1-methyl-1H-indole-7-carbonitrile
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Structure
Formula
C27H29N5O
Molecular Weight
439.563
Canonical SMILES
COc1ccc2c(C)cc(N[C@H]3CC[C@@H](C3)NCc3cn(C)c4c(cccc34)C#N)nc2c1
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InChI
InChI=1S/C27H29N5O/c1-17-11-26(31-25-13-22(33-3)9-10-23(17)25)30-21-8-7-20(12-21)29-15-19-16-32(2)27-18(14-28)5-4-6-24(19)27/h4-6,9-11,13,16,20-21,29H,7-8,12,15H2,1-3H3,(H,30,31)/t20-,21-/m0/s1
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InChIKey
KAGSPAMVFIKNMJ-SFTDATJTSA-N
Physicochemical Property
logP
5.038
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
74.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 44442153
ChEMBL ID
CHEMBL248863
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 20 nM
   TI
   LI
   LO
   TS
2
IC50 = 127 nM
   TI
   LI
   LO
   TS