General Information of the Compound
| Compound ID |
CP0820429
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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)-3-(4-(2-aminoethoxy)benzyl)-9-(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 |
C78H108N20O19S
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| Molecular Weight |
1661.91
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C78H108N20O19S/c1-42(99)66-76(115)94-59(37-49-39-86-52-15-8-7-14-51(49)52)73(112)90-54(23-25-62(81)102)69(108)95-61(41-118-33-27-56(88-44(3)101)70(109)89-55(71(110)97-66)24-26-63(82)103)74(113)91-57(35-45-18-21-50(22-19-45)117-32-30-80)72(111)92-58(36-46-17-20-47-12-5-6-13-48(47)34-46)75(114)98-78(4,28-11-29-79)77(116)96-53(16-9-10-31-85-43(2)100)68(107)93-60(38-64(83)104)67(106)87-40-65(84)105/h5-8,12-15,17-22,34,39,42,53-61,66,86,99H,9-11,16,23-33,35-38,40-41,79-80H2,1-4H3,(H2,81,102)(H2,82,103)(H2,83,104)(H2,84,105)(H,85,100)(H,87,106)(H,88,101)(H,89,109)(H,90,112)(H,91,113)(H,92,111)(H,93,107)(H,94,115)(H,95,108)(H,96,116)(H,97,110)(H,98,114)/t42-,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,78+/m1/s1
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| InChIKey |
HKLYOPGITQZQMZ-HAXVUBKRSA-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