General Information of the Compound
| Compound ID |
CP0858945
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| Compound Name |
[Ala1]hNPS
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| Structure |
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| Formula |
C93H155N31O27S
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| Molecular Weight |
2171.52
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| Canonical SMILES |
CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
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| InChI |
InChI=1S/C93H155N31O27S/c1-48(2)72(122-70(132)44-106-77(136)64(42-68(99)130)119-80(139)59(30-21-38-105-93(102)103)115-85(144)62(117-75(134)49(3)97)40-53-22-10-8-11-23-53)88(147)107-45-71(133)123-73(51(5)127)89(148)108-43-69(131)110-61(33-39-152-7)83(142)112-56(27-15-18-35-95)79(138)113-57(28-16-19-36-96)84(143)124-74(52(6)128)90(149)120-65(46-125)87(146)118-63(41-54-24-12-9-13-25-54)86(145)116-60(31-32-67(98)129)82(141)114-58(29-20-37-104-92(100)101)78(137)109-50(4)76(135)111-55(26-14-17-34-94)81(140)121-66(47-126)91(150)151/h8-13,22-25,48-52,55-66,72-74,125-128H,14-21,26-47,94-97H2,1-7H3,(H2,98,129)(H2,99,130)(H,106,136)(H,107,147)(H,108,148)(H,109,137)(H,110,131)(H,111,135)(H,112,142)(H,113,138)(H,114,141)(H,115,144)(H,116,145)(H,117,134)(H,118,146)(H,119,139)(H,120,149)(H,121,140)(H,122,132)(H,123,133)(H,124,143)(H,150,151)(H4,100,101,104)(H4,102,103,105)/t49-,50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
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| InChIKey |
MSXGPNPZSOMICT-DJUZNYNKSA-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