General Information of the Compound
| Compound ID |
CP0888498
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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]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]amino]-1-(1-naphthylmethyl)-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 |
C87H115N19O18S
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| Molecular Weight |
1747.059
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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](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1cccc2ccccc12)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/C87H115N19O18S/c1-52(2)39-67(83(120)97-65(79(89)116)29-38-125-6)99-86(123)71(43-61-45-90-51-93-61)95-73(108)46-92-87(124)78(53(3)4)102-80(117)54(5)94-82(119)70(42-60-44-91-64-22-13-12-21-63(60)64)101-81(118)66(27-28-72(88)107)98-84(121)68(40-55-23-25-57(26-24-55)56-15-8-7-9-16-56)100-85(122)69(41-59-19-14-18-58-17-10-11-20-62(58)59)96-74(109)47-103-30-32-104(48-75(110)111)34-36-106(50-77(114)115)37-35-105(33-31-103)49-76(112)113/h7-26,44-45,51-54,65-71,78,91H,27-43,46-50H2,1-6H3,(H2,88,107)(H2,89,116)(H,90,93)(H,92,124)(H,94,119)(H,95,108)(H,96,109)(H,97,120)(H,98,121)(H,99,123)(H,100,122)(H,101,118)(H,102,117)(H,110,111)(H,112,113)(H,114,115)/t54-,65-,66-,67-,68-,69-,70-,71-,78-/m0/s1
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| InChIKey |
INUKFXRWNDKECM-VIFSQCHLSA-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