General Information of the Compound
| Compound ID |
CP0938644
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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)-12-(4-acetamidobutyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-6-(3,4-dimethoxybenzyl)-9-methyl-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 |
C77H112N20O21S
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| Molecular Weight |
1685.929
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1OC
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| InChI |
InChI=1S/C77H112N20O21S/c1-41(98)65-75(114)93-56(36-46-38-85-49-14-8-7-13-48(46)49)72(111)89-51(21-24-61(80)101)68(107)94-58(40-119-32-26-53(87-43(3)100)69(108)88-52(70(109)96-65)22-25-62(81)102)73(112)90-54(33-44-16-19-47(20-17-44)118-31-29-79)71(110)91-55(34-45-18-23-59(116-5)60(35-45)117-6)74(113)97-77(4,27-10-11-28-78)76(115)95-50(15-9-12-30-84-42(2)99)67(106)92-57(37-63(82)103)66(105)86-39-64(83)104/h7-8,13-14,16-20,23,35,38,41,50-58,65,85,98H,9-12,15,21-22,24-34,36-37,39-40,78-79H2,1-6H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,104)(H,84,99)(H,86,105)(H,87,100)(H,88,108)(H,89,111)(H,90,112)(H,91,110)(H,92,106)(H,93,114)(H,94,107)(H,95,115)(H,96,109)(H,97,113)/t41-,50+,51+,52+,53+,54+,55+,56+,57+,58+,65+,77+/m1/s1
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| InChIKey |
BPKWOVCZHOGUCK-VIVMWVJDSA-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