General Information of the Compound
| Compound ID |
CP0403228
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| Compound Name |
(3S)-4-[[(2S)-1-[[(1S)-2-(1-acetylindol-3-yl)-1-carboxyethyl]amino]-1-oxohexan-2-yl]-[(2-chlorophenyl)carbamoyl]amino]-3-[[(2S)-2-[[[(2S)-1-[[2-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C63H71ClN10O15
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| Molecular Weight |
1243.769
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| Canonical SMILES |
CCCC[C@H](N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C63H71ClN10O15/c1-5-6-24-52(58(82)69-50(62(87)88)33-42-36-73(38(3)75)51-25-16-13-21-44(42)51)74(63(89)70-46-23-15-14-22-45(46)64)60(84)48(34-55(78)79)67-59(83)53(32-40-19-11-8-12-20-40)72(4)71-47(30-39-17-9-7-10-18-39)57(81)65-35-54(77)66-37(2)56(80)68-49(61(85)86)31-41-26-28-43(76)29-27-41/h7-23,25-29,36-37,47-50,52-53,71,76H,5-6,24,30-35H2,1-4H3,(H,65,81)(H,66,77)(H,67,83)(H,68,80)(H,69,82)(H,70,89)(H,78,79)(H,85,86)(H,87,88)/t37-,47+,48+,49+,50+,52+,53+/m1/s1
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| InChIKey |
ZICGXQSIIFWORG-XXDIXCCXSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01549, Mu-type opioid receptor