General Information of the Compound
| Compound ID |
CP0950543
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| Compound Name |
N-[6-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]naphthoyl]-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C72H101N19O18S
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| Molecular Weight |
1552.782
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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)c1ccc2cc(NC(=O)CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)ccc2c1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C72H101N19O18S/c1-41(2)27-54(70(107)83-52(65(74)102)17-26-110-6)85-71(108)56(31-49-33-75-40-79-49)82-59(94)35-78-72(109)64(42(3)4)87-66(103)43(5)80-69(106)55(30-47-32-76-51-10-8-7-9-50(47)51)86-68(105)53(15-16-57(73)92)84-67(104)46-12-11-45-29-48(14-13-44(45)28-46)81-58(93)34-77-60(95)36-88-18-20-89(37-61(96)97)22-24-91(39-63(100)101)25-23-90(21-19-88)38-62(98)99/h7-14,28-29,32-33,40-43,52-56,64,76H,15-27,30-31,34-39H2,1-6H3,(H2,73,92)(H2,74,102)(H,75,79)(H,77,95)(H,78,109)(H,80,106)(H,81,93)(H,82,94)(H,83,107)(H,84,104)(H,85,108)(H,86,105)(H,87,103)(H,96,97)(H,98,99)(H,100,101)/t43-,52-,53-,54-,55-,56-,64-/m0/s1
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| InChIKey |
GQQQHHKTOZNOIZ-KZUDXLDBSA-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