General Information of the Compound
| Compound ID |
CP0959848
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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-L-leucinamide
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| Structure |
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| Formula |
C78H110N20O19
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| Molecular Weight |
1631.859
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| Canonical SMILES |
CC(C)C[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/C78H110N20O19/c1-45(2)31-57(70(80)109)90-75(114)58(32-46(3)4)92-77(116)61(35-53-37-81-44-85-53)88-64(101)39-84-78(117)69(47(5)6)94-71(110)48(7)86-74(113)60(34-51-36-82-55-16-12-11-15-54(51)55)93-73(112)56(21-22-62(79)99)89-76(115)59(33-49-13-9-8-10-14-49)91-72(111)50-17-19-52(20-18-50)87-63(100)38-83-65(102)40-95-23-25-96(41-66(103)104)27-29-98(43-68(107)108)30-28-97(26-24-95)42-67(105)106/h8-20,36-37,44-48,56-61,69,82H,21-35,38-43H2,1-7H3,(H2,79,99)(H2,80,109)(H,81,85)(H,83,102)(H,84,117)(H,86,113)(H,87,100)(H,88,101)(H,89,115)(H,90,114)(H,91,111)(H,92,116)(H,93,112)(H,94,110)(H,103,104)(H,105,106)(H,107,108)/t48-,56-,57-,58-,59+,60-,61-,69-/m0/s1
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| InChIKey |
SCLMUNJVLAEITG-AMXKHFDSSA-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