General Information of the Compound
| Compound ID |
CP0469431
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-6-amino-1-[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]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-(sulfomethyl)phenyl]propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C101H156N16O31S
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| Molecular Weight |
2122.507
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)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/C101H156N16O31S/c1-5-7-33-76(95(132)108-64-86(120)111-80(60-72-63-107-74-35-27-26-32-73(72)74)97(134)114-77(34-8-6-2)99(136)117(4)83(62-92(128)129)100(137)116(3)82(93(103)130)59-69-30-22-21-23-31-69)113-96(133)79(58-70-39-41-71(42-40-70)68-149(140,141)142)115-98(135)81(61-91(126)127)112-89(123)67-148-57-54-145-51-48-106-94(131)75(36-28-29-45-102)109-88(122)66-147-56-53-144-50-47-105-87(121)65-146-55-52-143-49-46-104-84(118)44-43-78(101(138)139)110-85(119)37-24-19-17-15-13-11-9-10-12-14-16-18-20-25-38-90(124)125/h21-23,26-27,30-32,35,39-42,63,75-83,107H,5-20,24-25,28-29,33-34,36-38,43-62,64-68,102H2,1-4H3,(H2,103,130)(H,104,118)(H,105,121)(H,106,131)(H,108,132)(H,109,122)(H,110,119)(H,111,120)(H,112,123)(H,113,133)(H,114,134)(H,115,135)(H,124,125)(H,126,127)(H,128,129)(H,138,139)(H,140,141,142)/t75-,76-,77-,78-,79-,80-,81-,82-,83+/m0/s1
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| InChIKey |
LQEROZJFLGEKCE-DEROCRMFSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor