General Information of the Compound
Compound ID
CP0145209
Compound Name
[1-[4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol
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Structure
Formula
C27H41N5O
Molecular Weight
451.659
Canonical SMILES
OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CNCC2C1
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InChI
InChI=1S/C27H41N5O/c33-20-27(12-6-2-1-3-7-13-27)31-14-10-23(11-15-31)32-25-9-5-4-8-24(25)29-26(32)30-18-21-16-28-17-22(21)19-30/h4-5,8-9,21-23,28,33H,1-3,6-7,10-20H2
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InChIKey
MEBYDATXPNEUSM-UHFFFAOYSA-N
Physicochemical Property
logP
3.8042
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
56.56
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: 49843555
SID: 104171520
ChEMBL ID
CHEMBL1650844
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 5000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 577 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 3500 nM
   TI
   LI
   LO
   TS
2
Ki = 201 nM
   TI
   LI
   LO
   TS
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 12 nM
   TI
   LI
   LO
   TS
2
Ki = 1.438 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3700 nM
   TI
   LI
   LO
   TS