General Information of the Compound
Compound ID |
CP0512528
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Compound Name |
11-[11-[4-[3-[(2R)-3-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoylamino]undecanoylamino]undecanamide
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Formula |
C94H157N27O21S
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Molecular Weight |
2033.525
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Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(N)=O)C1=O)C(N)=O
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InChI |
InChI=1S/C94H157N27O21S/c1-59(111-77(128)56-110-91(141)80(61(3)123)120-89(139)69(52-63-35-20-17-21-36-63)113-78(129)55-108-76(127)54-109-84(134)64(97)51-62-33-18-16-19-34-62)82(132)114-67(39-30-48-106-93(100)101)85(135)116-65(37-24-26-44-95)87(137)118-70(57-122)90(140)112-60(2)83(133)115-68(40-31-49-107-94(102)103)86(136)117-66(38-25-27-45-96)88(138)119-71(81(99)131)58-143-72-53-79(130)121(92(72)142)50-32-43-75(126)105-47-29-15-11-7-5-9-13-23-42-74(125)104-46-28-14-10-6-4-8-12-22-41-73(98)124/h16-21,33-36,59-61,64-72,80,122-123H,4-15,22-32,37-58,95-97H2,1-3H3,(H2,98,124)(H2,99,131)(H,104,125)(H,105,126)(H,108,127)(H,109,134)(H,110,141)(H,111,128)(H,112,140)(H,113,129)(H,114,132)(H,115,133)(H,116,135)(H,117,136)(H,118,137)(H,119,138)(H,120,139)(H4,100,101,106)(H4,102,103,107)/t59-,60-,61+,64-,65-,66-,67-,68-,69-,70-,71-,72?,80-/m0/s1
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InChIKey |
WYQGOVJZTKVTRH-FFDSMLOTSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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