General Information of the Compound
Compound ID
CP0435747
Compound Name
1-[2-(dimethylamino)ethyl]-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
C30H37N3O2S
Molecular Weight
503.712
Canonical SMILES
CN(C)CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc12
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InChI
InChI=1S/C30H37N3O2S/c1-29(2)20-13-14-30(3,18-20)28(29)31-27(35)24-19-33(16-15-32(4)5)25-17-22(11-12-23(25)26(24)34)36-21-9-7-6-8-10-21/h6-12,17,19-20,28H,13-16,18H2,1-5H3,(H,31,35)/t20?,28-,30-/m1/s1
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InChIKey
VVTHOFKODCZWHN-HZFOSRTRSA-N
Physicochemical Property
logP
5.6589
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
54.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 71449466
ChEMBL ID
CHEMBL2152815
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 = 28.8 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 = 1.3 nM
   TI
   LI
   LO
   TS