General Information of the Compound
Compound ID
CP0440169
Compound Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-[[amino(ethylamino)methylidene]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
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Structure
Formula
C43H59N11O8
Molecular Weight
858.014
Canonical SMILES
CCNC(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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InChI
InChI=1S/C43H59N11O8/c1-2-47-43(46)48-21-13-12-20-31(39(59)52-32(38(45)58)22-28-14-6-3-7-15-28)51-41(61)34(24-30-18-10-5-11-19-30)53-42(62)35(27-55)54-40(60)33(23-29-16-8-4-9-17-29)50-37(57)26-49-36(56)25-44/h3-11,14-19,31-35,55H,2,12-13,20-27,44H2,1H3,(H2,45,58)(H,49,56)(H,50,57)(H,51,61)(H,52,59)(H,53,62)(H,54,60)(H3,46,47,48)/t31-,32-,33-,34-,35-/m0/s1
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InChIKey
YSGFGJSTXJRZFS-ZZTWKDBPSA-N
Physicochemical Property
logP
-2.00483
Rotatable Bonds
26
Heavy Atom Count
62
Polar Areas
311.85
Hydrogen Bond Donor Count
12
Hydrogen Bond Acceptor Count
10
Complexity
62

"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: 145984652
ChEMBL ID
CHEMBL4277203
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: PT05331, Pyroglutamylated RF-amide peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
2
IC50 > 100000 nM
   TI
   LI
   LO
   TS