General Information of the Compound
| Compound ID |
CP0961756
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-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 |
C83H119N19O19S2
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| Molecular Weight |
1751.113
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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](CCC(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/C83H119N19O19S2/c1-44(2)21-28-57(73(112)93-56(20-14-15-35-89-46(4)104)72(111)98-63(42-67(88)109)71(110)90-36-33-66(87)108)94-76(115)61(40-49-22-25-50-16-10-11-17-51(50)38-49)97-77(116)60(39-48-23-26-53(27-24-48)121-37-34-84)100-81(120)70(83(8,9)123)102-75(114)59(30-32-65(86)107)95-78(117)62(41-52-43-91-55-19-13-12-18-54(52)55)99-79(118)68(45(3)103)101-74(113)58(29-31-64(85)106)96-80(119)69(82(6,7)122)92-47(5)105/h10-13,16-19,22-27,38,43-45,56-63,68-70,91,103,122-123H,14-15,20-21,28-37,39-42,84H2,1-9H3,(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,104)(H,90,110)(H,92,105)(H,93,112)(H,94,115)(H,95,117)(H,96,119)(H,97,116)(H,98,111)(H,99,118)(H,100,120)(H,101,113)(H,102,114)/t45-,56+,57+,58+,59+,60+,61+,62+,63+,68+,69-,70-/m1/s1
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| InChIKey |
GCQXZQYIRIJBDV-SASFXELDSA-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