General Information of the Compound
| Compound ID |
CP0959847
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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-D-phenylalanyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-aminopentyl
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| Structure |
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| Formula |
C77H108N20O19S
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| Molecular Weight |
1649.899
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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)[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/C77H108N20O19S/c1-45(2)32-57(74(113)88-55(69(79)108)22-31-117-6)91-76(115)60(35-52-37-80-44-84-52)87-63(100)39-83-77(116)68(46(3)4)93-70(109)47(5)85-73(112)59(34-50-36-81-54-15-11-10-14-53(50)54)92-72(111)56(20-21-61(78)98)89-75(114)58(33-48-12-8-7-9-13-48)90-71(110)49-16-18-51(19-17-49)86-62(99)38-82-64(101)40-94-23-25-95(41-65(102)103)27-29-97(43-67(106)107)30-28-96(26-24-94)42-66(104)105/h7-19,36-37,44-47,55-60,68,81H,20-35,38-43H2,1-6H3,(H2,78,98)(H2,79,108)(H,80,84)(H,82,101)(H,83,116)(H,85,112)(H,86,99)(H,87,100)(H,88,113)(H,89,114)(H,90,110)(H,91,115)(H,92,111)(H,93,109)(H,102,103)(H,104,105)(H,106,107)/t47-,55-,56-,57-,58+,59-,60-,68-/m0/s1
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| InChIKey |
ONPLXQJFMHZQAD-WWFDPXBVSA-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