General Information of the Compound
| Compound ID |
CP0845216
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| Compound Name |
N-(1-(2-(2-(3-(6-((2-(1H-indol-3-yl)ethyl)(4-(3-(hydroxyamino)-3-oxoprop-1-enyl)benzyl)amino)hexylamino)-3-oxopropyl)disulfanyl)ethylamino)-1-oxo-6-(5-(2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexan-2-yl)-4-azidobenzamide
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| Structure |
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| Formula |
C54H72N12O7S3
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| Molecular Weight |
1097.448
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| Canonical SMILES |
[N-]=[N+]=Nc1ccc(C(=O)NC(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)NCCSSCCC(=O)NCCCCCCN(CCc2c[nH]c3ccccc23)Cc2ccc(/C=C/C(=O)NO)cc2)cc1
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| InChI |
InChI=1S/C54H72N12O7S3/c55-65-63-42-23-21-40(22-24-42)52(70)60-45(13-7-9-29-56-48(67)15-6-5-14-47-51-46(37-74-47)61-54(72)62-51)53(71)58-30-34-76-75-33-27-49(68)57-28-8-1-2-10-31-66(32-26-41-35-59-44-12-4-3-11-43(41)44)36-39-18-16-38(17-19-39)20-25-50(69)64-73/h3-4,11-12,16-25,35,45-47,51,59,73H,1-2,5-10,13-15,26-34,36-37H2,(H,56,67)(H,57,68)(H,58,71)(H,60,70)(H,64,69)(H2,61,62,72)/b25-20+
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| InChIKey |
LFBXOZCBTKPDGX-LKUDQCMESA-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