General Information of the Compound
| Compound ID |
CP0440648
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| Compound Name |
(3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-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 |
C47H60N8O10
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| Molecular Weight |
897.043
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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@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C47H60N8O10/c1-4-6-16-35(51-40(57)24-30-19-21-32(56)22-20-30)44(62)50-28-41(58)52-38(25-31-27-49-34-18-12-11-15-33(31)34)45(63)53-36(17-7-5-2)47(65)55(3)39(26-42(59)60)46(64)54-37(43(48)61)23-29-13-9-8-10-14-29/h8-15,18-22,27,35-39,49,56H,4-7,16-17,23-26,28H2,1-3H3,(H2,48,61)(H,50,62)(H,51,57)(H,52,58)(H,53,63)(H,54,64)(H,59,60)/t35-,36-,37-,38-,39+/m0/s1
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| InChIKey |
JJHMASGARAAWFO-GOXAKLKVSA-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