General Information of the Compound
| Compound ID |
CP0955312
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| Compound Name |
(3S,6S,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-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-3-(4-(2-aminoethoxy)benzyl)-6-(3,4-dichlorobenzyl)-9,9-dimethyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C71H95Cl2N19O21S
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| Molecular Weight |
1653.626
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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](Cc2ccc(Cl)c(Cl)c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(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/C71H95Cl2N19O21S/c1-33(93)58-69(111)88-50(28-37-31-80-42-8-6-5-7-39(37)42)65(107)83-43(15-18-53(75)95)60(102)89-52(32-114-24-21-46(81-34(2)94)62(104)82-44(63(105)91-58)16-19-54(76)96)67(109)85-48(26-35-9-12-38(13-10-35)113-23-22-74)64(106)86-49(27-36-11-14-40(72)41(73)25-36)68(110)92-71(3,4)70(112)90-45(17-20-57(99)100)61(103)87-51(30-56(78)98)66(108)84-47(59(79)101)29-55(77)97/h5-14,25,31,33,43-52,58,80,93H,15-24,26-30,32,74H2,1-4H3,(H2,75,95)(H2,76,96)(H2,77,97)(H2,78,98)(H2,79,101)(H,81,94)(H,82,104)(H,83,107)(H,84,108)(H,85,109)(H,86,106)(H,87,103)(H,88,111)(H,89,102)(H,90,112)(H,91,105)(H,92,110)(H,99,100)/t33-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,58+/m1/s1
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| InChIKey |
VFQKTVGHCSXJJH-GETCDGGFSA-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