General Information of the Compound
| Compound ID |
CP0461173
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| Compound Name |
(2S)-1-[(2S,5S,8S,11S,14S,17S,20S,29R)-29-acetamido-2-[(4-chlorophenyl)methyl]-11-[3-(diaminomethylideneamino)propyl]-8-methyl-17-(2-methylpropyl)-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,26,30-octaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19,25-octazacyclotriacontane-20-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C66H89ClN16O12
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| Molecular Weight |
1333.991
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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](Cc2ccc(Cl)cc2)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(C)=O
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| InChI |
InChI=1S/C66H89ClN16O12/c1-37(2)31-50-61(91)78-49(65(95)83-30-12-18-54(83)64(94)74-38(3)56(68)86)16-8-9-28-72-55(85)26-25-48(76-40(5)84)59(89)80-51(33-41-20-23-46(67)24-21-41)62(92)82-53(35-43-13-10-27-71-36-43)60(90)75-39(4)57(87)77-47(17-11-29-73-66(69)70)58(88)81-52(63(93)79-50)34-42-19-22-44-14-6-7-15-45(44)32-42/h6-7,10,13-15,19-24,27,32,36-39,47-54H,8-9,11-12,16-18,25-26,28-31,33-35H2,1-5H3,(H2,68,86)(H,72,85)(H,74,94)(H,75,90)(H,76,84)(H,77,87)(H,78,91)(H,79,93)(H,80,89)(H,81,88)(H,82,92)(H4,69,70,73)/t38-,39-,47-,48+,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
ZKWABWXOAHZYLF-AKSRQKHESA-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