General Information of the Compound
| Compound ID |
CP0383296
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| Compound Name |
(2S)-2-[[2-[(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-(aminomethyl)-3-methylbutanoyl]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 |
C44H55N7O8
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| Molecular Weight |
809.965
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)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/C44H55N7O8/c1-5-26(4)39(50-41(55)34(19-28-15-17-29(52)18-16-28)48-40(54)32(22-45)25(2)3)42(56)49-35-21-31-30-13-9-10-14-33(30)46-37(31)23-51(43(35)57)24-38(53)47-36(44(58)59)20-27-11-7-6-8-12-27/h6-18,25-26,32,34-36,39,46,52H,5,19-24,45H2,1-4H3,(H,47,53)(H,48,54)(H,49,56)(H,50,55)(H,58,59)/t26-,32-,34-,35-,36-,39-/m0/s1
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| InChIKey |
KWZDTHCITDNKGD-LBVVFWMFSA-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