General Information of the Compound
| Compound ID |
CP0713266
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S,17S,29R)-8-((1H-indol-3-yl)methyl)-33-amino-14-(4-aminobutyl)-17-benzyl-29-carbamoyl-11-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-1-mercapto-3,6,9,12,15,18,21,27-octaoxo-25-oxa-4,7,10,13,16,19,22,28-octaazatritriacontan-2-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 |
C89H130N26O19S2
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| Molecular Weight |
1932.316
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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](CS)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@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C89H130N26O19S2/c1-49(116)73(115-80(127)63(27-17-37-100-88(96)97)109-86(133)74(89(3,4)136)104-50(2)117)85(132)113-68(43-54-45-102-59-23-11-9-21-57(54)59)83(130)108-64(32-33-70(92)119)79(126)114-69(48-135)84(131)111-66(41-52-28-30-55(118)31-29-52)81(128)112-67(42-53-44-101-58-22-10-8-20-56(53)58)82(129)107-62(26-16-36-99-87(94)95)77(124)106-61(25-13-15-35-91)78(125)110-65(40-51-18-6-5-7-19-51)76(123)103-46-71(120)98-38-39-134-47-72(121)105-60(75(93)122)24-12-14-34-90/h5-11,18-23,28-31,44-45,49,60-69,73-74,101-102,116,118,135-136H,12-17,24-27,32-43,46-48,90-91H2,1-4H3,(H2,92,119)(H2,93,122)(H,98,120)(H,103,123)(H,104,117)(H,105,121)(H,106,124)(H,107,129)(H,108,130)(H,109,133)(H,110,125)(H,111,131)(H,112,128)(H,113,132)(H,114,126)(H,115,127)(H4,94,95,99)(H4,96,97,100)/t49-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,73+,74-/m1/s1
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| InChIKey |
NTUKUWPURDQSMB-LPNUFCQFSA-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