General Information of the Compound
| Compound ID |
CP0961149
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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]amino]-4-oxo-butyl]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 |
C63H98N18O17S
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| Molecular Weight |
1411.653
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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)CCCNC(=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/C63H98N18O17S/c1-37(2)26-46(61(96)74-44(57(65)92)15-25-99-6)75-62(97)48(28-41-30-66-36-70-41)73-51(84)31-69-63(98)56(38(3)4)77-58(93)39(5)71-60(95)47(27-40-29-68-43-11-8-7-10-42(40)43)76-59(94)45(13-14-49(64)82)72-50(83)12-9-16-67-52(85)32-78-17-19-79(33-53(86)87)21-23-81(35-55(90)91)24-22-80(20-18-78)34-54(88)89/h7-8,10-11,29-30,36-39,44-48,56,68H,9,12-28,31-35H2,1-6H3,(H2,64,82)(H2,65,92)(H,66,70)(H,67,85)(H,69,98)(H,71,95)(H,72,83)(H,73,84)(H,74,96)(H,75,97)(H,76,94)(H,77,93)(H,86,87)(H,88,89)(H,90,91)/t39-,44-,45-,46-,47-,48-,56-/m0/s1
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| InChIKey |
MTEVDMABUUVBOX-QQAYPLQKSA-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