General Information of the Compound
| Compound ID |
CP0943491
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| Compound Name |
N-[4-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]phenylacetyl]-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 |
C68H100N18O17S
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| Molecular Weight |
1473.724
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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)Cc1ccc(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/C68H100N18O17S/c1-40(2)27-51(66(101)79-49(62(70)97)17-26-104-6)80-67(102)53(30-46-33-71-39-75-46)78-56(89)34-74-68(103)61(41(3)4)82-63(98)42(5)76-65(100)52(29-45-32-72-48-10-8-7-9-47(45)48)81-64(99)50(15-16-54(69)87)77-55(88)28-43-11-13-44(14-12-43)31-73-57(90)35-83-18-20-84(36-58(91)92)22-24-86(38-60(95)96)25-23-85(21-19-83)37-59(93)94/h7-14,32-33,39-42,49-53,61,72H,15-31,34-38H2,1-6H3,(H2,69,87)(H2,70,97)(H,71,75)(H,73,90)(H,74,103)(H,76,100)(H,77,88)(H,78,89)(H,79,101)(H,80,102)(H,81,99)(H,82,98)(H,91,92)(H,93,94)(H,95,96)/t42-,49-,50-,51-,52-,53-,61-/m0/s1
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| InChIKey |
ISHMDQKTCBIGPZ-RHYSEJEISA-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