General Information of the Compound
| Compound ID |
CP0340102
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| Compound Name |
4-[[(2R)-1-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C41H54N6O7
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| Molecular Weight |
742.918
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| Canonical SMILES |
Cc1ccccc1NC(=O)NCCCC[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)CCC(O)=O
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| InChI |
InChI=1S/C41H54N6O7/c1-25-9-3-5-12-33(25)46-39(52)42-16-8-7-10-31(45-35(48)14-15-36(49)50)24-44-38(51)41(2,22-30-23-43-34-13-6-4-11-32(30)34)47-40(53)54-37-28-18-26-17-27(20-28)21-29(37)19-26/h3-6,9,11-13,23,26-29,31,37,43H,7-8,10,14-22,24H2,1-2H3,(H,44,51)(H,45,48)(H,47,53)(H,49,50)(H2,42,46,52)/t26?,27?,28?,29?,31-,37?,41-/m1/s1
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| InChIKey |
MLJPZDPDIBXWNY-PQQAQFJWSA-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