General Information of the Compound
| Compound ID |
CP0894447
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-5,8-bis((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3R,6S,9S,15S,18S,21S)-15-(4-acetamidobutyl)-24-amino-18-(2-amino-2-oxoethyl)-6-(4-(2-aminoethoxy)benzyl)-21-carbamoyl-2-mercapto-2,12,12-trimethyl-9-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,24-heptaoxo-5,8,11,14,17,20-hexaazatetracosan-3-yl)pentanediamide
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| Structure |
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| Formula |
C81H115N19O20S2
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| Molecular Weight |
1739.058
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(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](NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
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| InChI |
InChI=1S/C81H115N19O20S2/c1-41(101)63(97-75(116)64(42(2)102)98-77(118)65(80(7,8)121)89-44(4)104)74(115)94-58(38-49-40-88-52-20-14-13-19-51(49)52)71(112)91-55(29-31-61(84)106)69(110)99-66(81(9,10)122)76(117)95-56(36-45-23-26-50(27-24-45)120-34-32-82)70(111)92-57(37-46-22-25-47-17-11-12-18-48(47)35-46)73(114)100-79(5,6)78(119)96-54(21-15-16-33-87-43(3)103)68(109)93-59(39-62(85)107)72(113)90-53(67(86)108)28-30-60(83)105/h11-14,17-20,22-27,35,40-42,53-59,63-66,88,101-102,121-122H,15-16,21,28-34,36-39,82H2,1-10H3,(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H,87,103)(H,89,104)(H,90,113)(H,91,112)(H,92,111)(H,93,109)(H,94,115)(H,95,117)(H,96,119)(H,97,116)(H,98,118)(H,99,110)(H,100,114)/t41-,42-,53+,54+,55+,56+,57+,58+,59+,63+,64+,65-,66-/m1/s1
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| InChIKey |
WCEOTIVQEFHVDR-QAHFOIPXSA-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