General Information of the Compound
| Compound ID |
CP0678156
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| Compound Name |
(S)-N1-((3R,6S,9S,12S,15S,18S,30R)-9-((1H-indol-3-yl)methyl)-34-amino-15-(4-aminobutyl)-18-benzyl-30-carbamoyl-12-(3-guanidinopropyl)-6-(4-hydroxybenzyl)-2-mercapto-2-methyl-4,7,10,13,16,19,22,28-octaoxo-26-oxa-5,8,11,14,17,20,23,29-octaazatetratriacontan-3-yl)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-guanidinopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)pentanediamide
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| Structure |
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| Formula |
C91H134N26O19S2
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| Molecular Weight |
1960.37
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C91H134N26O19S2/c1-50(118)73(116-80(128)64(29-19-39-102-89(98)99)111-86(134)74(90(3,4)137)106-51(2)119)85(133)114-69(45-55-47-104-60-25-13-11-23-58(55)60)84(132)110-65(34-35-70(94)121)81(129)117-75(91(5,6)138)87(135)115-67(43-53-30-32-56(120)33-31-53)82(130)113-68(44-54-46-103-59-24-12-10-22-57(54)59)83(131)109-63(28-18-38-101-88(96)97)78(126)108-62(27-15-17-37-93)79(127)112-66(42-52-20-8-7-9-21-52)77(125)105-48-71(122)100-40-41-136-49-72(123)107-61(76(95)124)26-14-16-36-92/h7-13,20-25,30-33,46-47,50,61-69,73-75,103-104,118,120,137-138H,14-19,26-29,34-45,48-49,92-93H2,1-6H3,(H2,94,121)(H2,95,124)(H,100,122)(H,105,125)(H,106,119)(H,107,123)(H,108,126)(H,109,131)(H,110,132)(H,111,134)(H,112,127)(H,113,130)(H,114,133)(H,115,135)(H,116,128)(H,117,129)(H4,96,97,101)(H4,98,99,102)/t50-,61-,62+,63+,64+,65+,66+,67+,68+,69+,73+,74-,75-/m1/s1
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| InChIKey |
KCLMWFZSHHKKDZ-MZFTZKIDSA-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