General Information of the Compound
| Compound ID |
CP0440637
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(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-sulfooxyphenyl)propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C122H199N13O44S
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| Molecular Weight |
2584.048
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C122H199N13O44S/c1-5-7-31-99(116(148)127-92-111(140)130-103(88-95-91-126-98-33-27-26-30-97(95)98)118(150)132-100(32-8-6-2)120(152)135(4)106(90-114(145)146)121(153)134(3)105(115(123)147)87-93-28-22-21-23-29-93)131-117(149)102(86-94-36-38-96(39-37-94)179-180(156,157)158)133-119(151)104(89-113(143)144)129-110(139)43-47-160-51-55-164-59-63-168-67-71-172-75-79-176-83-85-178-81-77-174-73-69-170-65-61-166-57-53-162-49-45-125-108(137)42-46-159-50-54-163-58-62-167-66-70-171-74-78-175-82-84-177-80-76-173-72-68-169-64-60-165-56-52-161-48-44-124-107(136)41-40-101(122(154)155)128-109(138)34-24-19-17-15-13-11-9-10-12-14-16-18-20-25-35-112(141)142/h21-23,26-30,33,36-39,91,99-106,126H,5-20,24-25,31-32,34-35,40-90,92H2,1-4H3,(H2,123,147)(H,124,136)(H,125,137)(H,127,148)(H,128,138)(H,129,139)(H,130,140)(H,131,149)(H,132,150)(H,133,151)(H,141,142)(H,143,144)(H,145,146)(H,154,155)(H,156,157,158)/t99-,100-,101-,102-,103-,104-,105-,106+/m0/s1
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| InChIKey |
MEKDVRFDSAQPRA-MOFOAWQBSA-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