General Information of the Compound
| Compound ID |
CP0902726
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| Compound Name |
2-[4-[2-[[(1S)-2-[[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-[(4-benzoylphenyl)methyl]-2-oxo-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 |
C88H115N19O19S
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| Molecular Weight |
1775.069
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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(Cc1ccc(C(=O)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/C88H115N19O19S/c1-52(2)39-67(84(122)98-65(80(90)118)29-38-127-6)100-87(125)71(43-61-45-91-51-94-61)96-73(109)46-93-88(126)78(53(3)4)103-81(119)54(5)95-83(121)70(42-60-44-92-64-22-13-12-21-63(60)64)102-82(120)66(27-28-72(89)108)99-85(123)68(40-55-23-25-58(26-24-55)79(117)57-16-8-7-9-17-57)101-86(124)69(41-59-19-14-18-56-15-10-11-20-62(56)59)97-74(110)47-104-30-32-105(48-75(111)112)34-36-107(50-77(115)116)37-35-106(33-31-104)49-76(113)114/h7-26,44-45,51-54,65-71,78,92H,27-43,46-50H2,1-6H3,(H2,89,108)(H2,90,118)(H,91,94)(H,93,126)(H,95,121)(H,96,109)(H,97,110)(H,98,122)(H,99,123)(H,100,125)(H,101,124)(H,102,120)(H,103,119)(H,111,112)(H,113,114)(H,115,116)/t54-,65-,66-,67-,68?,69-,70-,71-,78-/m0/s1
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| InChIKey |
FRGICVVWXYUDAM-OZYLGUQHSA-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