General Information of the Compound
| Compound ID |
CP0453848
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| Compound Name |
(3S)-3-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-chlorophenyl)carbamoylamino]hexanoyl]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 |
C40H47ClN8O8
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| Molecular Weight |
803.317
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)Nc1ccccc1Cl)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/C40H47ClN8O8/c1-23-14-16-25(17-15-23)19-32(36(42)53)47-39(56)34(21-35(51)52)48-37(54)31(13-7-8-18-43-40(57)49-30-12-6-4-10-28(30)41)46-38(55)33(45-24(2)50)20-26-22-44-29-11-5-3-9-27(26)29/h3-6,9-12,14-17,22,31-34,44H,7-8,13,18-21H2,1-2H3,(H2,42,53)(H,45,50)(H,46,55)(H,47,56)(H,48,54)(H,51,52)(H2,43,49,57)/t31?,32-,33+,34+/m1/s1
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| InChIKey |
FNRFRMQWGSYIMM-OYKWTTPJSA-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