General Information of the Compound
| Compound ID |
CP0850922
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| Compound Name |
N-[(3beta,5beta,12alpha)-3-[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]-glycyl-4-aminobenzoyl-L-glutaminyl-Llysyl-L-tyrosinyl-glycyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C94H137N27O26S
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| Molecular Weight |
2093.36
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C94H137N27O26S/c1-52(2)37-67(91(144)110-63(83(99)136)26-36-148-6)114-92(145)70(40-59-43-100-51-105-59)108-77(128)46-104-94(147)82(53(3)4)117-84(137)54(5)106-90(143)69(39-57-42-101-62-12-8-7-11-61(57)62)116-89(142)66(23-25-73(97)124)113-93(146)71(41-74(98)125)109-76(127)45-103-86(139)68(38-55-14-20-60(122)21-15-55)115-87(140)64(13-9-10-27-95)112-88(141)65(22-24-72(96)123)111-85(138)56-16-18-58(19-17-56)107-75(126)44-102-78(129)47-118-28-30-119(48-79(130)131)32-34-121(50-81(134)135)35-33-120(31-29-118)49-80(132)133/h7-8,11-12,14-21,42-43,51-54,63-71,82,101,122H,9-10,13,22-41,44-50,95H2,1-6H3,(H2,96,123)(H2,97,124)(H2,98,125)(H2,99,136)(H,100,105)(H,102,129)(H,103,139)(H,104,147)(H,106,143)(H,107,126)(H,108,128)(H,109,127)(H,110,144)(H,111,138)(H,112,141)(H,113,146)(H,114,145)(H,115,140)(H,116,142)(H,117,137)(H,130,131)(H,132,133)(H,134,135)/t54-,63-,64-,65-,66-,67-,68-,69-,70-,71-,82-/m0/s1
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| InChIKey |
HRKBDZHDHRXEDL-BDCXEBKLSA-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