General Information of the Compound
| Compound ID |
CP0957943
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| Compound Name |
(3S,6S,9S,15S,18S,21R)-9-((1H-indol-3-yl)methyl)-3-((S)-1-amino-3-(naphthalen-1-yl)-1-oxopropan-2-ylcarbamoyl)-6-butyl-15-(4-hydroxybenzyl)-7,18-dimethyl-5,8,11,14,17,20-hexaoxo-21-(2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)-4,7,10,13,16,19-hexaazatetracosane-1,24-dioic acid
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| Formula |
C70H92N14O20
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| Molecular Weight |
1449.584
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| Canonical SMILES |
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
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| InChI |
InChI=1S/C70H92N14O20/c1-4-5-17-56(69(103)79-54(35-60(90)91)68(102)77-52(64(71)98)33-45-13-10-12-44-11-6-7-14-48(44)45)80(3)70(104)55(34-46-36-72-50-16-9-8-15-49(46)50)76-57(86)37-73-66(100)53(32-43-18-20-47(85)21-19-43)78-65(99)42(2)74-67(101)51(22-23-59(88)89)75-58(87)38-81-24-26-82(39-61(92)93)28-30-84(41-63(96)97)31-29-83(27-25-81)40-62(94)95/h6-16,18-21,36,42,51-56,72,85H,4-5,17,22-35,37-41H2,1-3H3,(H2,71,98)(H,73,100)(H,74,101)(H,75,87)(H,76,86)(H,77,102)(H,78,99)(H,79,103)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)/t42-,51+,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
LGRZRSVGTUGTLW-KFRGQKCISA-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