General Information of the Compound
| Compound ID |
CP0903151
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| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-2-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carboxamido)-3-(4-(2-aminoethoxy)phenyl)propanamido)-3-(naphthalen-2-yl)propanamido)-2,4-dimethylpentanamido)-N1-((S)-4-amino-1-(3-amino-3-oxopropylamino)-1,4-dioxobutan-2-yl)pentanediamide
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| Structure |
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| Formula |
C77H105N19O19S
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| Molecular Weight |
1632.868
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C77H105N19O19S/c1-40(2)37-77(5,76(114)94-53(22-25-62(81)101)68(106)91-58(36-64(83)103)66(104)84-29-26-63(82)102)96-74(112)56(34-44-14-17-45-10-6-7-11-46(45)32-44)90-71(109)55(33-43-15-18-48(19-16-43)115-30-28-78)89-73(111)59-39-116-31-27-54(86-42(4)98)69(107)87-52(21-24-61(80)100)70(108)95-65(41(3)97)75(113)92-57(35-47-38-85-50-13-9-8-12-49(47)50)72(110)88-51(67(105)93-59)20-23-60(79)99/h6-19,32,38,40-41,51-59,65,85,97H,20-31,33-37,39,78H2,1-5H3,(H2,79,99)(H2,80,100)(H2,81,101)(H2,82,102)(H2,83,103)(H,84,104)(H,86,98)(H,87,107)(H,88,110)(H,89,111)(H,90,109)(H,91,106)(H,92,113)(H,93,105)(H,94,114)(H,95,108)(H,96,112)/t41-,51+,52+,53+,54+,55+,56+,57+,58+,59+,65+,77+/m1/s1
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| InChIKey |
LUJFGEIWZZNZMQ-YCOZXTNESA-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