General Information of the Compound
| Compound ID |
CP0927672
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| Compound Name |
N-[4-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]methylamino]benzoyl]-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C69H101N19O18S
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| Molecular Weight |
1516.749
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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(N(C)C(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C69H101N19O18S/c1-40(2)28-51(67(104)79-49(62(71)99)18-27-107-7)81-68(105)53(30-45-32-72-39-76-45)78-55(90)33-75-69(106)61(41(3)4)83-63(100)42(5)77-66(103)52(29-44-31-73-48-11-9-8-10-47(44)48)82-65(102)50(16-17-54(70)89)80-64(101)43-12-14-46(15-13-43)84(6)57(92)34-74-56(91)35-85-19-21-86(36-58(93)94)23-25-88(38-60(97)98)26-24-87(22-20-85)37-59(95)96/h8-15,31-32,39-42,49-53,61,73H,16-30,33-38H2,1-7H3,(H2,70,89)(H2,71,99)(H,72,76)(H,74,91)(H,75,106)(H,77,103)(H,78,90)(H,79,104)(H,80,101)(H,81,105)(H,82,102)(H,83,100)(H,93,94)(H,95,96)(H,97,98)/t42-,49-,50-,51-,52-,53-,61-/m0/s1
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| InChIKey |
HWXMHPRNDPLCQO-RHYSEJEISA-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