General Information of the Compound
| Compound ID |
CP0922998
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| Compound Name |
2-[4-[2-[[(1S)-2-[[(1S)-2-[[(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]-1-(cyclohexylmethyl)-2-oxo-ethyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]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 |
C77H121N19O18S
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| Molecular Weight |
1632.997
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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](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=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/C77H121N19O18S/c1-46(2)33-57(73(110)87-55(69(79)106)23-32-115-6)89-76(113)61(37-52-39-80-45-83-52)85-63(98)40-82-77(114)68(47(3)4)92-70(107)48(5)84-72(109)60(36-51-38-81-54-20-14-13-19-53(51)54)91-71(108)56(21-22-62(78)97)88-75(112)59(35-50-17-11-8-12-18-50)90-74(111)58(34-49-15-9-7-10-16-49)86-64(99)41-93-24-26-94(42-65(100)101)28-30-96(44-67(104)105)31-29-95(27-25-93)43-66(102)103/h13-14,19-20,38-39,45-50,55-61,68,81H,7-12,15-18,21-37,40-44H2,1-6H3,(H2,78,97)(H2,79,106)(H,80,83)(H,82,114)(H,84,109)(H,85,98)(H,86,99)(H,87,110)(H,88,112)(H,89,113)(H,90,111)(H,91,108)(H,92,107)(H,100,101)(H,102,103)(H,104,105)/t48-,55-,56-,57-,58-,59-,60-,61-,68-/m0/s1
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| InChIKey |
IQYRFKJUTBLYCS-XZWCNCNUSA-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