General Information of the Compound
| Compound ID |
CP0940794
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| Compound Name |
2-[4-[2-[[8-[[(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]amino]-8-oxo-octyl]amino]-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 |
C67H106N18O17S
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| Molecular Weight |
1467.761
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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)CCCCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C67H106N18O17S/c1-41(2)30-50(65(100)78-48(61(69)96)19-29-103-6)79-66(101)52(32-45-34-70-40-74-45)77-55(88)35-73-67(102)60(42(3)4)81-62(97)43(5)75-64(99)51(31-44-33-72-47-15-12-11-14-46(44)47)80-63(98)49(17-18-53(68)86)76-54(87)16-10-8-7-9-13-20-71-56(89)36-82-21-23-83(37-57(90)91)25-27-85(39-59(94)95)28-26-84(24-22-82)38-58(92)93/h11-12,14-15,33-34,40-43,48-52,60,72H,7-10,13,16-32,35-39H2,1-6H3,(H2,68,86)(H2,69,96)(H,70,74)(H,71,89)(H,73,102)(H,75,99)(H,76,87)(H,77,88)(H,78,100)(H,79,101)(H,80,98)(H,81,97)(H,90,91)(H,92,93)(H,94,95)/t43-,48-,49-,50-,51-,52-,60-/m0/s1
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| InChIKey |
OAORHFWEWUNCRA-DNCOJZTMSA-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