General Information of the Compound
Compound ID
CP0573615
Compound Name
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanoyl]amino]butanediamide
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Structure
Formula
C25H31N7O4
Molecular Weight
493.568
Canonical SMILES
NC(=O)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/C25H31N7O4/c26-21(33)15-20(23(27)35)32-24(36)19(12-7-13-30-25(28)29)31-22(34)14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,14,19-20H,7,12-13,15H2,(H2,26,33)(H2,27,35)(H,31,34)(H,32,36)(H4,28,29,30)/t19-,20+/m1/s1
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InChIKey
JTXZBNPEBGYQTN-UXHICEINSA-N
Physicochemical Property
logP
-0.28813
Rotatable Bonds
13
Heavy Atom Count
36
Polar Areas
206.28
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
5
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: 166635093
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: PT04406, Neuropeptide FF receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 132 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 = 4838 nM
   TI
   LI
   LO
   TS