General Information of the Compound
| Compound ID |
CP0447731
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| Compound Name |
(2S)-2-[[2-[(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(3R)-3-aminoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C45H57N7O8
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| Molecular Weight |
823.992
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| Canonical SMILES |
CCCC[C@@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1Cc2c(CN(CC(=O)N[C@@H](Cc3ccccc3)C(O)=O)C1=O)[nH]c1ccccc21
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| InChI |
InChI=1S/C45H57N7O8/c1-4-6-14-30(46)23-39(54)48-35(21-29-17-19-31(53)20-18-29)42(56)51-41(27(3)5-2)43(57)50-36-24-33-32-15-10-11-16-34(32)47-38(33)25-52(44(36)58)26-40(55)49-37(45(59)60)22-28-12-8-7-9-13-28/h7-13,15-20,27,30,35-37,41,47,53H,4-6,14,21-26,46H2,1-3H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H,59,60)/t27-,30+,35-,36-,37-,41-/m0/s1
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| InChIKey |
FYNOOCOLTPIGMJ-CNCKBNBHSA-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: PT01820, Aminopeptidase N
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase