General Information of the Compound
| Compound ID |
CP0469441
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| Compound Name |
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]-methylamino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C48H62N8O10
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| Molecular Weight |
911.07
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| Canonical SMILES |
CCCC[C@H](NC(=O)Cc1ccc(O)cc1)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/C48H62N8O10/c1-5-7-17-36(52-41(58)25-31-20-22-33(57)23-21-31)45(63)51-29-42(59)53-38(26-32-28-50-35-19-13-12-16-34(32)35)46(64)54-37(18-8-6-2)47(65)56(4)40(27-43(60)61)48(66)55(3)39(44(49)62)24-30-14-10-9-11-15-30/h9-16,19-23,28,36-40,50,57H,5-8,17-18,24-27,29H2,1-4H3,(H2,49,62)(H,51,63)(H,52,58)(H,53,59)(H,54,64)(H,60,61)/t36-,37-,38-,39-,40-/m0/s1
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| InChIKey |
KWRSSBPWUPAXPE-HECCNADXSA-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