General Information of the Compound
Compound ID
CP0436130
Compound Name
17-heptyl-1-[(heptylamino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
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Structure
Formula
C33H44N2O2
Molecular Weight
500.727
Canonical SMILES
CCCCCCCNCC12C3C(C(c4ccccc14)c1ccccc21)C(=O)N(CCCCCCC)C3=O
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InChI
InChI=1S/C33H44N2O2/c1-3-5-7-9-15-21-34-23-33-26-19-13-11-17-24(26)28(25-18-12-14-20-27(25)33)29-30(33)32(37)35(31(29)36)22-16-10-8-6-4-2/h11-14,17-20,28-30,34H,3-10,15-16,21-23H2,1-2H3
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InChIKey
JGANZSFJTHWDTD-UHFFFAOYSA-N
Physicochemical Property
logP
6.5632
Rotatable Bonds
14
Heavy Atom Count
37
Polar Areas
49.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
37

"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: 155526609
ChEMBL ID
CHEMBL4458260
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)  2
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 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)  2
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 nM
   TI
   LI
   LO
   TS