General Information of the Compound
| Compound ID |
CP0449811
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| Compound Name |
(3S)-3-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]amino]-4-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C44H48N8O8
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| Molecular Weight |
816.916
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
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| InChI |
InChI=1S/C44H48N8O8/c1-25-12-14-28(15-13-25)20-35(40(45)56)49-43(59)38(23-39(54)55)51-41(57)36(21-29-16-18-31(19-17-29)48-44(60)52-33-10-6-4-8-26(33)2)50-42(58)37(47-27(3)53)22-30-24-46-34-11-7-5-9-32(30)34/h4-19,24,35-38,46H,20-23H2,1-3H3,(H2,45,56)(H,47,53)(H,49,59)(H,50,58)(H,51,57)(H,54,55)(H2,48,52,60)/t35-,36?,37+,38+/m1/s1
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| InChIKey |
KEYXCQSIKSZIRX-NGIIJNKUSA-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