General Information of the Compound
| Compound ID |
CP0935710
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(2-amino-2-oxoethyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((6S,9S,12S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-18-(4-(2-aminoethoxy)benzyl)-12-isopentyl-22-mercapto-22-methyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C82H117N19O19S2
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| Molecular Weight |
1737.086
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O
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| InChI |
InChI=1S/C82H117N19O19S2/c1-43(2)21-28-56(72(111)92-55(20-14-15-33-88-45(4)103)71(110)96-61(40-65(86)107)70(109)89-34-31-64(85)106)93-74(113)59(38-48-22-25-49-16-10-11-17-50(49)36-48)95-75(114)58(37-47-23-26-52(27-24-47)120-35-32-83)98-80(119)69(82(8,9)122)101-73(112)57(29-30-63(84)105)94-76(115)60(39-51-42-90-54-19-13-12-18-53(51)54)97-78(117)67(44(3)102)100-77(116)62(41-66(87)108)99-79(118)68(81(6,7)121)91-46(5)104/h10-13,16-19,22-27,36,42-44,55-62,67-69,90,102,121-122H,14-15,20-21,28-35,37-41,83H2,1-9H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H,88,103)(H,89,109)(H,91,104)(H,92,111)(H,93,113)(H,94,115)(H,95,114)(H,96,110)(H,97,117)(H,98,119)(H,99,118)(H,100,116)(H,101,112)/t44-,55+,56+,57+,58+,59+,60+,61+,62+,67+,68-,69-/m1/s1
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| InChIKey |
SRHRAWWXKVUROQ-QVOFHFLQSA-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