General Information of the Compound
| Compound ID |
CP0888494
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| Compound Name |
N-[3-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]benzoyl]-glutaminyl-L-tryptophyl-L-alanyl-L-valylglycyl-L-histidyl-L-leucyl-L-methioninamide,
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| Structure |
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| Formula |
C68H99N19O18S
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| Molecular Weight |
1502.722
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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)c1cccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C68H99N19O18S/c1-39(2)26-50(66(103)79-48(61(70)98)16-25-106-6)81-67(104)52(29-45-31-71-38-75-45)78-55(90)33-74-68(105)60(40(3)4)83-62(99)41(5)76-65(102)51(28-43-30-72-47-13-8-7-12-46(43)47)82-64(101)49(14-15-53(69)88)80-63(100)42-10-9-11-44(27-42)77-54(89)32-73-56(91)34-84-17-19-85(35-57(92)93)21-23-87(37-59(96)97)24-22-86(20-18-84)36-58(94)95/h7-13,27,30-31,38-41,48-52,60,72H,14-26,28-29,32-37H2,1-6H3,(H2,69,88)(H2,70,98)(H,71,75)(H,73,91)(H,74,105)(H,76,102)(H,77,89)(H,78,90)(H,79,103)(H,80,100)(H,81,104)(H,82,101)(H,83,99)(H,92,93)(H,94,95)(H,96,97)/t41-,48-,49-,50-,51-,52-,60-/m0/s1
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| InChIKey |
HZEJOQMIWPUSAS-PHDXWTAFSA-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