General Information of the Compound
Compound ID
CP0480041
Compound Name
1-methyl-4-oxo-7-phenylsulfanyl-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
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Structure
Formula
C27H30N2O2S
Molecular Weight
446.616
Canonical SMILES
Cn1cc(C(=O)N[C@H]2[C@]3(C)CCC(C3)C2(C)C)c(=O)c2ccc(Sc3ccccc3)cc12
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InChI
InChI=1S/C27H30N2O2S/c1-26(2)17-12-13-27(3,15-17)25(26)28-24(31)21-16-29(4)22-14-19(10-11-20(22)23(21)30)32-18-8-6-5-7-9-18/h5-11,14,16-17,25H,12-13,15H2,1-4H3,(H,28,31)/t17?,25-,27-/m1/s1
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InChIKey
MJLVEHGDNFWHFO-XKIQXPFDSA-N
Physicochemical Property
logP
5.6343
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
51.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 71460310
ChEMBL ID
CHEMBL2152809
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1866.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 16 nM
   TI
   LI
   LO
   TS