General Information of the Compound
| Compound ID |
CP0961147
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| Compound Name |
N-[4-[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10tetraazacyclododec-1-yl]acetyl]glycyl]amino]3-chlorobenzoyl]L-glutaminyl-L-tryptophyl-1-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C68H98ClN19O18S
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| Molecular Weight |
1537.167
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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)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(Cl)c1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C68H98ClN19O18S/c1-38(2)25-50(66(104)80-48(61(71)99)15-24-107-6)82-67(105)52(28-43-30-72-37-76-43)79-55(91)32-75-68(106)60(39(3)4)84-62(100)40(5)77-65(103)51(27-42-29-73-46-10-8-7-9-44(42)46)83-64(102)49(13-14-53(70)89)81-63(101)41-11-12-47(45(69)26-41)78-54(90)31-74-56(92)33-85-16-18-86(34-57(93)94)20-22-88(36-59(97)98)23-21-87(19-17-85)35-58(95)96/h7-12,26,29-30,37-40,48-52,60,73H,13-25,27-28,31-36H2,1-6H3,(H2,70,89)(H2,71,99)(H,72,76)(H,74,92)(H,75,106)(H,77,103)(H,78,90)(H,79,91)(H,80,104)(H,81,101)(H,82,105)(H,83,102)(H,84,100)(H,93,94)(H,95,96)(H,97,98)/t40-,48-,49-,50-,51-,52-,60-/m0/s1
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| InChIKey |
BAXXEGQDXGYPEZ-ATXDDPFQSA-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