General Information of the Compound
| Compound ID |
CP0374216
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| Compound Name |
(2S)-1-[(2S,5S,8S,11S,14S,17S,26R)-26-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-8-[3-(diaminomethylideneamino)propyl]-5-methyl-14-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,23,27-heptaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,16,22-heptazacycloheptacosane-17-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C70H92N16O12
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| Molecular Weight |
1349.606
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O
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| InChI |
InChI=1S/C70H92N16O12/c1-40(2)33-54-65(94)82-53(69(98)86-32-14-22-58(86)68(97)77-41(3)60(71)89)20-10-11-30-75-59(88)28-27-52(81-66(95)55(79-43(5)87)36-44-23-25-47-16-6-8-18-49(47)34-44)63(92)85-57(38-46-15-12-29-74-39-46)64(93)78-42(4)61(90)80-51(21-13-31-76-70(72)73)62(91)84-56(67(96)83-54)37-45-24-26-48-17-7-9-19-50(48)35-45/h6-9,12,15-19,23-26,29,34-35,39-42,51-58H,10-11,13-14,20-22,27-28,30-33,36-38H2,1-5H3,(H2,71,89)(H,75,88)(H,77,97)(H,78,93)(H,79,87)(H,80,90)(H,81,95)(H,82,94)(H,83,96)(H,84,91)(H,85,92)(H4,72,73,76)/t41-,42-,51-,52+,53-,54-,55+,56-,57-,58-/m0/s1
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| InChIKey |
GDNJQXSQVPSVAR-XWOSKOPJSA-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