General Information of the Compound
| Compound ID |
CP0927674
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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-(1-naphthylmethyl)-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 |
C81H117N19O18S
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| Molecular Weight |
1677.009
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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](Cc1cccc2ccccc12)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/C81H117N19O18S/c1-48(2)35-61(77(114)91-59(73(83)110)25-34-119-6)93-80(117)65(39-55-41-84-47-87-55)89-67(102)42-86-81(118)72(49(3)4)96-74(111)50(5)88-76(113)64(38-54-40-85-58-22-13-12-21-57(54)58)94-75(112)60(23-24-66(82)101)92-79(116)63(37-53-19-14-18-52-17-10-11-20-56(52)53)95-78(115)62(36-51-15-8-7-9-16-51)90-68(103)43-97-26-28-98(44-69(104)105)30-32-100(46-71(108)109)33-31-99(29-27-97)45-70(106)107/h10-14,17-22,40-41,47-51,59-65,72,85H,7-9,15-16,23-39,42-46H2,1-6H3,(H2,82,101)(H2,83,110)(H,84,87)(H,86,118)(H,88,113)(H,89,102)(H,90,103)(H,91,114)(H,92,116)(H,93,117)(H,94,112)(H,95,115)(H,96,111)(H,104,105)(H,106,107)(H,108,109)/t50-,59-,60-,61-,62-,63-,64-,65-,72-/m0/s1
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| InChIKey |
PTOWMYSEGATBAG-NNRBTSICSA-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