General Information of the Compound
Compound ID
CP0395364
Compound Name
1-((R)-3-amino-2-hydroxypropyl)-3-(1-(1,2-dihydroacenaphthylen-1-yl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
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Structure
Formula
C29H28N4O
Molecular Weight
448.57
Canonical SMILES
NC[C@@H](O)Cn1cc(C2=CCN(CC2)C2Cc3cccc4cccc2c34)c2cc(ccc12)C#N
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InChI
InChI=1S/C29H28N4O/c30-15-19-7-8-27-25(13-19)26(18-33(27)17-23(34)16-31)20-9-11-32(12-10-20)28-14-22-5-1-3-21-4-2-6-24(28)29(21)22/h1-9,13,18,23,28,34H,10-12,14,16-17,31H2/t23-,28?/m1/s1
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InChIKey
CTZWWIABADGLMN-YFIOFSHDSA-N
Physicochemical Property
logP
4.37228
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
78.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 44413396
ChEMBL ID
CHEMBL378453
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
CL000006 HEK293 Homo sapiens (Human)  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 > 5000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 4140 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)  1
1
Ki = 1650 nM
   TI
   LI
   LO
   TS