General Information of the Compound
| Compound ID |
CP0880509
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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-isopropyl-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 |
C78H107N19O19S
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| Molecular Weight |
1646.895
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@@](C)(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(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C78H107N19O19S/c1-41(2)78(6,77(115)95-53(17-11-12-30-84-43(4)99)68(106)92-60(37-64(82)103)67(105)86-39-65(83)104)97-75(113)58(35-46-18-21-47-13-7-8-14-48(47)33-46)91-72(110)57(34-45-19-22-50(23-20-45)116-31-29-79)90-74(112)61-40-117-32-28-56(87-44(5)100)70(108)88-55(25-27-63(81)102)71(109)96-66(42(3)98)76(114)93-59(36-49-38-85-52-16-10-9-15-51(49)52)73(111)89-54(69(107)94-61)24-26-62(80)101/h7-10,13-16,18-23,33,38,41-42,53-61,66,85,98H,11-12,17,24-32,34-37,39-40,79H2,1-6H3,(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)/t42-,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,78+/m1/s1
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| InChIKey |
CBYXVQBGBJLCNV-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