General Information of the Compound
Compound ID
CP0528735
Compound Name
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanoyl]amino]-4-methylpentanamide
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Structure
Formula
C27H36N6O3
Molecular Weight
492.624
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
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InChI
InChI=1S/C27H36N6O3/c1-18(2)16-23(25(28)35)33-26(36)22(14-9-15-31-27(29)30)32-24(34)17-21(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,17-18,22-23H,9,14-16H2,1-2H3,(H2,28,35)(H,32,34)(H,33,36)(H4,29,30,31)/t22-,23+/m1/s1
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InChIKey
DHCKIFBNEHPVAG-PKTZIBPZSA-N
Physicochemical Property
logP
1.88257
Rotatable Bonds
13
Heavy Atom Count
36
Polar Areas
163.19
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
4
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: 166631924
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 > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT04406, Neuropeptide FF receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd = 15.85 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Kd = 31.62 nM
   TI
   LI
   LO
   TS
2
Ki = 4.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT02666, Neuropeptide FF receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2213 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 > 5000 nM
   TI
   LI
   LO
   TS
Protein ID: PT07717, Prolactin-releasing peptide
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT05331, Pyroglutamylated RF-amide peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 50000 nM
   TI
   LI
   LO
   TS