General Information of the Compound
| Compound ID |
CP0894469
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((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-pentaazacycloicosan-3-yl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-12-(3-aminopropyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C76H106N20O18S
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| Molecular Weight |
1619.873
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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)(CCCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(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/C76H106N20O18S/c1-41(97)64-74(112)92-57(36-47-38-84-50-14-7-6-13-49(47)50)71(109)88-52(22-24-60(80)99)67(105)93-59(40-115-32-26-54(86-42(2)98)68(106)87-53(69(107)95-64)23-25-61(81)100)72(110)89-55(34-43-17-20-48(21-18-43)114-31-30-79)70(108)90-56(35-44-16-19-45-11-4-5-12-46(45)33-44)73(111)96-76(3,27-8-9-28-77)75(113)94-51(15-10-29-78)66(104)91-58(37-62(82)101)65(103)85-39-63(83)102/h4-7,11-14,16-21,33,38,41,51-59,64,84,97H,8-10,15,22-32,34-37,39-40,77-79H2,1-3H3,(H2,80,99)(H2,81,100)(H2,82,101)(H2,83,102)(H,85,103)(H,86,98)(H,87,106)(H,88,109)(H,89,110)(H,90,108)(H,91,104)(H,92,112)(H,93,105)(H,94,113)(H,95,107)(H,96,111)/t41-,51+,52+,53+,54+,55+,56+,57+,58+,59+,64+,76+/m1/s1
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| InChIKey |
BTUPGPBKRGHGNT-PRZLMCICSA-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