General Information of the Compound
Compound ID
CP0398311
Compound Name
N-[(2S)-5-(1-aminoethylideneamino)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]adamantane-1-carboxamide
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Structure
Formula
C27H39N5O3
Molecular Weight
481.641
Canonical SMILES
CC(=N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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InChI
InChI=1S/C27H39N5O3/c1-17(28)30-9-5-8-22(25(34)31-23(24(29)33)13-18-6-3-2-4-7-18)32-26(35)27-14-19-10-20(15-27)12-21(11-19)16-27/h2-4,6-7,19-23H,5,8-16H2,1H3,(H2,28,30)(H2,29,33)(H,31,34)(H,32,35)/t19?,20?,21?,22-,23-,27?/m0/s1
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InChIKey
ZSNBKIJZDPKMTI-VTZSGNMKSA-N
Physicochemical Property
logP
2.26737
Rotatable Bonds
11
Heavy Atom Count
35
Polar Areas
137.17
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 118724536
ChEMBL ID
CHEMBL3360829
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
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  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
CL000011 CHO Cricetulus griseus (Chinese hamster)  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
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
Ki > 5000 nM
   TI
   LI
   LO
   TS
Protein ID: PT04406, Neuropeptide FF receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 4700 nM
   TI
   LI
   LO
   TS
2
Ki = 58 nM
   TI
   LI
   LO
   TS
Protein ID: PT02666, Neuropeptide FF receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
Ki = 75 nM
   TI
   LI
   LO
   TS