General Information of the Compound
| Compound ID |
CP0873045
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| Compound Name |
[Pro4]hNPS
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| Structure |
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| Formula |
C93H154N30O26S
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| Molecular Weight |
2140.506
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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]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)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)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
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| InChI |
InChI=1S/C93H154N30O26S/c1-50(2)73(121-71(130)45-105-87(144)68-31-21-40-123(68)90(147)63(30-20-39-104-93(101)102)116-85(142)64(117-77(134)56(97)47-124)42-54-22-9-7-10-23-54)88(145)106-46-72(131)122-74(53(5)127)89(146)107-44-70(129)110-62(34-41-150-6)83(140)113-59(28-15-18-37-96)80(137)112-57(26-13-16-35-94)78(135)109-52(4)76(133)119-66(48-125)86(143)118-65(43-55-24-11-8-12-25-55)84(141)115-61(32-33-69(98)128)82(139)114-60(29-19-38-103-92(99)100)79(136)108-51(3)75(132)111-58(27-14-17-36-95)81(138)120-67(49-126)91(148)149/h7-12,22-25,50-53,56-68,73-74,124-127H,13-21,26-49,94-97H2,1-6H3,(H2,98,128)(H,105,144)(H,106,145)(H,107,146)(H,108,136)(H,109,135)(H,110,129)(H,111,132)(H,112,137)(H,113,140)(H,114,139)(H,115,141)(H,116,142)(H,117,134)(H,118,143)(H,119,133)(H,120,138)(H,121,130)(H,122,131)(H,148,149)(H4,99,100,103)(H4,101,102,104)/t51-,52-,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-/m0/s1
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| InChIKey |
UFRAXFROZVNVKG-WQKNCZHZSA-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