General Information of the Compound
Compound ID
CP0557269
Compound Name
2-[(2S,5R,8S,11S)-5-benzyl-8-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-cyclohexyl-2-(1,2-oxazole-5-carbonylamino)propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid
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Formula
C71H112F3N15O22
Molecular Weight
1584.754
Canonical SMILES
OC(=O)C(F)(F)F.NC(=N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC(=O)c3ccno3)C3CCCCC3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
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InChI
InChI=1S/C69H111N15O20.C2HF3O2/c70-69(71)73-19-10-17-55-63(88)75-48-60(85)78-58(46-61(86)87)65(90)79-56(43-50-11-4-1-5-12-50)64(89)77-53(47-74-55)45-54-49-84(83-82-54)22-24-95-26-28-97-30-32-99-34-36-101-38-40-103-42-41-102-39-37-100-35-33-98-31-29-96-27-25-94-23-21-72-68(93)62(52-15-8-3-9-16-52)81-66(91)57(44-51-13-6-2-7-14-51)80-67(92)59-18-20-76-104-59;3-2(4,5)1(6)7/h1,4-5,11-12,18,20,49,51-53,55-58,62,74H,2-3,6-10,13-17,19,21-48H2,(H,72,93)(H,75,88)(H,77,89)(H,78,85)(H,79,90)(H,80,92)(H,81,91)(H,86,87)(H4,70,71,73);(H,6,7)/t53-,55-,56+,57-,58-,62-;/m0./s1
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InChIKey
XYRPEFQPZGZOTL-KLGORFNCSA-N
Physicochemical Property
logP
0.08127
Rotatable Bonds
51
Heavy Atom Count
111
Polar Areas
501.27
Hydrogen Bond Donor Count
13
Hydrogen Bond Acceptor Count
26
Complexity
111

"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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ChEMBL ID
CHEMBL4791973
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: PT04124, Proteinase-activated receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000213 EA.hy 926 Homo sapiens (Human)  1
1
EC50 = 880 nM
   TI
   LI
   LO
   TS
CL000749 HUVEC-C Homo sapiens (Human)  1
1
EC50 = 1000 nM
   TI
   LI
   LO
   TS