General Information of the Compound
| Compound ID |
CP0930907
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S,17S,29R)-8-((1H-indol-3-yl)methyl)-33-amino-17-benzyl-29-carbamoyl-11-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-isopropyl-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-aminopropyl)-5-((R)-1-hydroxyethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)pentanediamide
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| Structure |
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| Formula |
C85H121N23O19S2
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| Molecular Weight |
1833.179
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN)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](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C85H121N23O19S2/c1-46(2)71(83(125)104-62(36-49-16-6-5-7-17-49)74(116)96-42-69(113)92-34-35-127-43-70(114)98-58(73(89)115)22-12-13-31-86)107-76(118)60(24-15-33-93-85(90)91)99-79(121)64(38-51-40-94-56-20-10-8-18-54(51)56)103-78(120)63(37-50-25-27-53(111)28-26-50)102-82(124)67(45-129)106-75(117)61(29-30-68(88)112)101-80(122)65(39-52-41-95-57-21-11-9-19-55(52)57)105-84(126)72(47(3)109)108-77(119)59(23-14-32-87)100-81(123)66(44-128)97-48(4)110/h5-11,16-21,25-28,40-41,46-47,58-67,71-72,94-95,109,111,128-129H,12-15,22-24,29-39,42-45,86-87H2,1-4H3,(H2,88,112)(H2,89,115)(H,92,113)(H,96,116)(H,97,110)(H,98,114)(H,99,121)(H,100,123)(H,101,122)(H,102,124)(H,103,120)(H,104,125)(H,105,126)(H,106,117)(H,107,118)(H,108,119)(H4,90,91,93)/t47-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,71+,72+/m1/s1
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| InChIKey |
VBYYSEVYNHFKHE-HYHYDALHSA-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