General Information of the Compound
Compound ID
CP0467180
Compound Name
(1S,3S)-N1-(4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
    Show/Hide
Structure
Formula
C21H25N3S
Molecular Weight
351.519
Canonical SMILES
Cc1cc(N[C@H]2CCC[C@@H](C2)NCc2ccsc2)nc2ccccc12
    Show/Hide
InChI
InChI=1S/C21H25N3S/c1-15-11-21(24-20-8-3-2-7-19(15)20)23-18-6-4-5-17(12-18)22-13-16-9-10-25-14-16/h2-3,7-11,14,17-18,22H,4-6,12-13H2,1H3,(H,23,24)/t17-,18-/m0/s1
    Show/Hide
InChIKey
BRODPNKAATZBFH-ROUUACIJSA-N
Physicochemical Property
logP
5.11762
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
36.95
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44442064
ChEMBL ID
CHEMBL400298
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 = 7 nM
   TI
   LI
   LO
   TS
2
IC50 = 59 nM
   TI
   LI
   LO
   TS