General Information of the Compound
| Compound ID |
CP0850924
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| Compound Name |
2,2',2''-(10-(2-(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)-2-methoxybenzylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C68H100N18O18S
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| Molecular Weight |
1489.723
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| Canonical SMILES |
COc1cc(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)ccc1CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
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| InChI |
InChI=1S/C68H100N18O18S/c1-39(2)26-50(66(101)78-48(61(70)96)16-25-105-7)80-67(102)52(29-45-32-71-38-75-45)77-55(88)33-74-68(103)60(40(3)4)82-62(97)41(5)76-65(100)51(27-44-31-72-47-11-9-8-10-46(44)47)81-64(99)49(14-15-54(69)87)79-63(98)42-12-13-43(53(28-42)104-6)30-73-56(89)34-83-17-19-84(35-57(90)91)21-23-86(37-59(94)95)24-22-85(20-18-83)36-58(92)93/h8-13,28,31-32,38-41,48-52,60,72H,14-27,29-30,33-37H2,1-7H3,(H2,69,87)(H2,70,96)(H,71,75)(H,73,89)(H,74,103)(H,76,100)(H,77,88)(H,78,101)(H,79,98)(H,80,102)(H,81,99)(H,82,97)(H,90,91)(H,92,93)(H,94,95)/t41-,48-,49-,50-,51-,52-,60-/m0/s1
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| InChIKey |
UDJXIMQPAQTYBR-PHDXWTAFSA-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