General Information of the Compound
| Compound ID |
CP0930841
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| Compound Name |
(S)-4-((S)-2-((3S,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S)-28-((1H-imidazol-5-yl)methyl)-4-((2S,5S,8S,11S,19S)-5-((1H-indol-3-yl)methyl)-11-carbamoyl-2,8-diisobutyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentaazacycloicosan-19-ylcarbamoyl)-37-amino-22-(2-amino-2-oxoethyl)-16-sec-butyl-10,19-bis(3-guanidinopropyl)-13-(4-hydroxybenzyl)-31-((R)-1-hydroxyethyl)-3,25-dimethyl-7-(2-(methylthio)ethyl)-6,9,12,15,18,21,24,27,30,33,37-undecaoxo-5,8,11,14,17,20,23,26,29,32-decaazaheptatriacontan-34-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid
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| Structure |
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| Formula |
C104H161N31O26S
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| Molecular Weight |
2293.69
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
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| InChI |
InChI=1S/C104H161N31O26S/c1-13-53(7)82(99(158)124-64-24-17-18-35-113-80(141)46-69(85(107)144)125-93(152)70(40-51(3)4)128-96(155)73(43-59-48-116-63-23-16-15-22-62(59)63)129-94(153)71(41-52(5)6)127-88(64)147)133-91(150)68(34-39-162-12)122-87(146)65(25-19-36-114-103(108)109)120-95(154)72(42-58-28-30-61(138)31-29-58)130-100(159)83(54(8)14-2)132-89(148)66(26-20-37-115-104(110)111)121-97(156)75(45-79(106)140)126-86(145)55(9)118-92(151)74(44-60-49-112-50-117-60)131-101(160)84(56(10)136)134-90(149)67(32-33-78(105)139)123-98(157)77-27-21-38-135(77)102(161)76(47-81(142)143)119-57(11)137/h15-16,22-23,28-31,48-56,64-77,82-84,116,136,138H,13-14,17-21,24-27,32-47H2,1-12H3,(H2,105,139)(H2,106,140)(H2,107,144)(H,112,117)(H,113,141)(H,118,151)(H,119,137)(H,120,154)(H,121,156)(H,122,146)(H,123,157)(H,124,158)(H,125,152)(H,126,145)(H,127,147)(H,128,155)(H,129,153)(H,130,159)(H,131,160)(H,132,148)(H,133,150)(H,134,149)(H,142,143)(H4,108,109,114)(H4,110,111,115)/t53-,54-,55-,56+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,82-,83-,84-/m0/s1
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| InChIKey |
RLZGPBDJPHVDGA-XYWSHRPYSA-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