General Information of the Compound
| Compound ID |
CP0850925
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| Compound Name |
N-[(3beta,5beta,12alpha)-3-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]-[4'-Amino-2'-methyl biphenyl-4-carboxyl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C75H105N19O18S
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| Molecular Weight |
1592.847
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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(-c2ccc(NC(=O)CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2C)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C75H105N19O18S/c1-43(2)30-57(73(110)86-55(68(77)105)20-29-113-7)88-74(111)59(33-51-35-78-42-82-51)85-62(97)37-81-75(112)67(44(3)4)90-69(106)46(6)83-72(109)58(32-49-34-79-54-11-9-8-10-53(49)54)89-71(108)56(18-19-60(76)95)87-70(107)48-14-12-47(13-15-48)52-17-16-50(31-45(52)5)84-61(96)36-80-63(98)38-91-21-23-92(39-64(99)100)25-27-94(41-66(103)104)28-26-93(24-22-91)40-65(101)102/h8-17,31,34-35,42-44,46,55-59,67,79H,18-30,32-33,36-41H2,1-7H3,(H2,76,95)(H2,77,105)(H,78,82)(H,80,98)(H,81,112)(H,83,109)(H,84,96)(H,85,97)(H,86,110)(H,87,107)(H,88,111)(H,89,108)(H,90,106)(H,99,100)(H,101,102)(H,103,104)/t46-,55-,56-,57-,58-,59-,67-/m0/s1
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| InChIKey |
QWQLTABBWDIBTN-YBDACEPQSA-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