General Information of the Compound
| Compound ID |
CP0888499
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| Compound Name |
2-[4-[2-[[4-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]phenyl]methylamino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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| Structure |
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| Formula |
C67H98N18O17S
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| Molecular Weight |
1459.697
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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)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C67H98N18O17S/c1-39(2)27-50(65(100)77-48(60(69)95)17-26-103-6)79-66(101)52(29-45-32-70-38-74-45)76-54(87)33-73-67(102)59(40(3)4)81-61(96)41(5)75-64(99)51(28-44-31-71-47-10-8-7-9-46(44)47)80-63(98)49(15-16-53(68)86)78-62(97)43-13-11-42(12-14-43)30-72-55(88)34-82-18-20-83(35-56(89)90)22-24-85(37-58(93)94)25-23-84(21-19-82)36-57(91)92/h7-14,31-32,38-41,48-52,59,71H,15-30,33-37H2,1-6H3,(H2,68,86)(H2,69,95)(H,70,74)(H,72,88)(H,73,102)(H,75,99)(H,76,87)(H,77,100)(H,78,97)(H,79,101)(H,80,98)(H,81,96)(H,89,90)(H,91,92)(H,93,94)/t41-,48-,49-,50-,51-,52-,59-/m0/s1
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| InChIKey |
KPCUGRDVNGRIAQ-CADXXNFBSA-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