General Information of the Compound
| Compound ID |
CP0845215
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| Compound Name |
N-(2-{[2-({6-[2-(3-{[(3S,6S,9S,15aR)-9-(butan-2-yl)-1,4,7,10-tetraoxo-3-(6-oxooctyl)-tetradecahydro-1H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-6-yl]methyl}-1H-indol-1-yl)acetamido]hexyl}carbamoyl)ethyl]disulfanyl}ethyl)-2-[(4-azidophenyl)formamido]-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide
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| Structure |
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| Formula |
C69H101N15O11S3
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| Molecular Weight |
1412.862
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| Canonical SMILES |
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)NCCCCCCNC(=O)CCSSCCNC(=O)C(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(=O)c3ccc(N=[N+]=[N-])cc3)c3ccccc23)NC1=O
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| InChI |
InChI=1S/C69H101N15O11S3/c1-4-45(3)61-68(94)84-38-20-16-26-56(84)67(93)76-52(23-10-8-9-21-49(85)5-2)65(91)77-53(66(92)79-61)41-47-42-83(55-25-12-11-22-50(47)55)43-60(88)73-35-18-7-6-17-34-72-59(87)33-39-97-98-40-37-74-64(90)51(75-63(89)46-29-31-48(32-30-46)81-82-70)24-15-19-36-71-58(86)28-14-13-27-57-62-54(44-96-57)78-69(95)80-62/h11-12,22,25,29-32,42,45,51-54,56-57,61-62H,4-10,13-21,23-24,26-28,33-41,43-44H2,1-3H3,(H,71,86)(H,72,87)(H,73,88)(H,74,90)(H,75,89)(H,76,93)(H,77,91)(H,79,92)(H2,78,80,95)/t45-,51?,52+,53+,54?,56-,57?,61+,62?/m1/s1
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| InChIKey |
BLAMCUPCCCLUKP-ZEXHZIRZSA-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
Protein ID: PT00991, Histone deacetylase 1
Protein ID: PT00995, Histone deacetylase 3
Protein ID: PT00994, Histone deacetylase 4
Protein ID: PT01213, Histone deacetylase 6