General Information of the Compound
Compound ID
CP0533281
Compound Name
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure
Formula
C90H132N14O24
Molecular Weight
1794.12
Canonical SMILES
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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InChI
InChI=1S/C90H132N14O24/c1-6-7-33-67(88(121)104(5)74(53-82(114)115)89(122)103(4)73(83(91)116)49-60-29-21-20-22-30-60)100-85(118)70(50-61-54-94-65-34-27-25-31-63(61)65)98-77(107)56-96-84(117)69(48-59(2)3)101-86(119)71(51-62-55-95-66-35-28-26-32-64(62)66)102-87(120)72(52-81(112)113)99-79(109)58-128-47-45-126-43-41-93-78(108)57-127-46-44-125-42-40-92-75(105)39-38-68(90(123)124)97-76(106)36-23-18-16-14-12-10-8-9-11-13-15-17-19-24-37-80(110)111/h20-22,25-32,34-35,54-55,59,67-74,94-95H,6-19,23-24,33,36-53,56-58H2,1-5H3,(H2,91,116)(H,92,105)(H,93,108)(H,96,117)(H,97,106)(H,98,107)(H,99,109)(H,100,118)(H,101,119)(H,102,120)(H,110,111)(H,112,113)(H,114,115)(H,123,124)/t67-,68-,69-,70-,71-,72-,73-,74+/m0/s1
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InChIKey
SRFNLHTYRMXCIP-INEZPIIVSA-N
Physicochemical Property
logP
4.5169
Rotatable Bonds
69
Heavy Atom Count
128
Polar Areas
563.31
Hydrogen Bond Donor Count
16
Hydrogen Bond Acceptor Count
20
Complexity
128

"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: 155551968
ChEMBL ID
CHEMBL4542927
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: PT00958, Cholecystokinin receptor type A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  2
1
EC50 = 0.2138 nM
   TI
   LI
   LO
   TS
2
IC50 = 2.692 nM
   TI
   LI
   LO
   TS
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  2
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS
2
IC50 = 7413.1 nM
   TI
   LI
   LO
   TS