General Information of the Compound
| Compound ID |
CP0469443
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]amino]-6-[(2-methylphenyl)carbamoylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-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 |
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| Formula |
C95H137N15O26
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| Molecular Weight |
1905.22
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C95H137N15O26/c1-4-5-33-71(88(124)101-60-81(114)103-75(56-66-59-100-70-35-26-24-32-68(66)70)91(127)106-72(36-27-28-45-99-95(132)109-69-34-25-23-29-63(69)2)89(125)108-77(58-86(121)122)93(129)110(3)78(87(96)123)55-64-30-19-18-20-31-64)105-90(126)74(54-65-39-41-67(111)42-40-65)107-92(128)76(57-85(119)120)104-83(116)62-136-53-51-134-49-47-98-82(115)61-135-52-50-133-48-46-97-79(112)44-43-73(94(130)131)102-80(113)37-21-16-14-12-10-8-6-7-9-11-13-15-17-22-38-84(117)118/h18-20,23-26,29-32,34-35,39-42,59,71-78,100,111H,4-17,21-22,27-28,33,36-38,43-58,60-62H2,1-3H3,(H2,96,123)(H,97,112)(H,98,115)(H,101,124)(H,102,113)(H,103,114)(H,104,116)(H,105,126)(H,106,127)(H,107,128)(H,108,125)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,99,109,132)/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
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| InChIKey |
XYEJNVLBRMQKPD-AOFGEQKQSA-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