General Information of the Compound
| Compound ID |
CP0943489
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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]-glycyl-4-aminobenzoyl-L-phenyl alanyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-betaalanyl-L-histidyl-L-phenylalanyl-L-norleucinamide
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| Structure |
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| Formula |
C82H110N20O19
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| Molecular Weight |
1679.903
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC(=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/C82H110N20O19/c1-5-6-20-60(74(84)113)93-79(118)63(39-53-17-11-8-12-18-53)96-81(120)65(41-57-43-85-49-89-57)92-67(104)28-29-86-82(121)73(50(2)3)98-75(114)51(4)90-78(117)64(40-55-42-87-59-21-14-13-19-58(55)59)97-77(116)61(26-27-66(83)103)94-80(119)62(38-52-15-9-7-10-16-52)95-76(115)54-22-24-56(25-23-54)91-68(105)44-88-69(106)45-99-30-32-100(46-70(107)108)34-36-102(48-72(111)112)37-35-101(33-31-99)47-71(109)110/h7-19,21-25,42-43,49-51,60-65,73,87H,5-6,20,26-41,44-48H2,1-4H3,(H2,83,103)(H2,84,113)(H,85,89)(H,86,121)(H,88,106)(H,90,117)(H,91,105)(H,92,104)(H,93,118)(H,94,119)(H,95,115)(H,96,120)(H,97,116)(H,98,114)(H,107,108)(H,109,110)(H,111,112)/t51-,60?,61-,62-,63-,64-,65-,73-/m0/s1
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| InChIKey |
KEOFRIGSOPWONN-AELVDMKYSA-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