General Information of the Compound
| Compound ID |
CP0902720
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| Compound Name |
2,2',2''-(10-(2-(((1r,4r)-4-(((1S,4r)-4-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-29-amino-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,29-octaoxo-2-thia-6,9,12,15,18,21,24-heptaazanonacosan-26-ylcarbamoyl)cyclohexyl)methylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C75H117N19O18S
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| Molecular Weight |
1604.943
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H]2CC[C@H](CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C75H117N19O18S/c1-44(2)31-57(73(110)86-55(67(77)104)21-30-113-6)88-74(111)59(33-52-37-78-43-83-52)85-61(96)38-82-75(112)66(45(3)4)90-68(105)46(5)84-72(109)58(32-51-36-79-54-10-8-7-9-53(51)54)89-71(108)56(19-20-60(76)95)87-70(107)50-17-13-48(14-18-50)35-81-69(106)49-15-11-47(12-16-49)34-80-62(97)39-91-22-24-92(40-63(98)99)26-28-94(42-65(102)103)29-27-93(25-23-91)41-64(100)101/h7-10,36-37,43-50,55-59,66,79H,11-35,38-42H2,1-6H3,(H2,76,95)(H2,77,104)(H,78,83)(H,80,97)(H,81,106)(H,82,112)(H,84,109)(H,85,96)(H,86,110)(H,87,107)(H,88,111)(H,89,108)(H,90,105)(H,98,99)(H,100,101)(H,102,103)/t46-,47-,48-,49-,50-,55-,56-,57-,58-,59-,66-/m0/s1
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| InChIKey |
XCBTVNINWLMGAW-VOWDUPPTSA-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: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor