General Information of the Compound
| Compound ID |
CP0962465
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| Compound Name |
2,2',2''-(10-(2-((R)-1-((S)-1-((S)-2-((4S,7S,10S,13S)-4-((1H-indol-3-yl)methyl)-14-amino-7-butyl-10-(carboxymethyl)-6-methyl-13-(naphthalen-1-ylmethyl)-2,5,8,11,14-pentaoxo-3,6,9,12-tetraazatetradecylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C72H94N14O20
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| Molecular Weight |
1475.622
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| Canonical SMILES |
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
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| InChI |
InChI=1S/C72H94N14O20/c1-3-4-17-57(70(104)79-54(37-62(92)93)68(102)78-53(66(73)100)35-46-13-9-12-45-11-5-6-14-49(45)46)81(2)71(105)56(36-47-38-74-51-16-8-7-15-50(47)51)77-59(88)39-75-69(103)58-18-10-25-86(58)72(106)55(34-44-19-21-48(87)22-20-44)80-67(101)52(23-24-61(90)91)76-60(89)40-82-26-28-83(41-63(94)95)30-32-85(43-65(98)99)33-31-84(29-27-82)42-64(96)97/h5-9,11-16,19-22,38,52-58,74,87H,3-4,10,17-18,23-37,39-43H2,1-2H3,(H2,73,100)(H,75,103)(H,76,89)(H,77,88)(H,78,102)(H,79,104)(H,80,101)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t52-,53+,54+,55+,56+,57+,58+/m1/s1
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| InChIKey |
HLQWSZUIAYHCFL-RQVXVNOZSA-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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| ChEMBL ID | |||||||||||||||||||
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: PT02587, Gastrin/cholecystokinin type B receptor
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor