General Information of the Compound
| Compound ID |
CP0878941
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| Compound Name |
(S)-2-(2-((S)-2-((S)-2-((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-pentaazacycloicosane-3-carboxamido)-3-(4-(2-aminoethoxy)phenyl)propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanamido)-2-methylpropanamido)-N1-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-yl)pentanediamide
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| Structure |
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| Formula |
C71H96N20O20S
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| Molecular Weight |
1581.736
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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](Cc2c[nH]c3ccc(O)cc23)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)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/C71H96N20O20S/c1-34(92)59-69(109)87-50(26-37-30-78-43-8-6-5-7-41(37)43)66(106)83-45(15-18-54(73)95)61(101)88-53(33-112-24-21-48(81-35(2)93)63(103)82-46(64(104)90-59)16-19-55(74)96)67(107)84-49(25-36-9-12-40(13-10-36)111-23-22-72)65(105)85-51(27-38-31-79-44-14-11-39(94)28-42(38)44)68(108)91-71(3,4)70(110)89-47(17-20-56(75)97)62(102)86-52(29-57(76)98)60(100)80-32-58(77)99/h5-14,28,30-31,34,45-53,59,78-79,92,94H,15-27,29,32-33,72H2,1-4H3,(H2,73,95)(H2,74,96)(H2,75,97)(H2,76,98)(H2,77,99)(H,80,100)(H,81,93)(H,82,103)(H,83,106)(H,84,107)(H,85,105)(H,86,102)(H,87,109)(H,88,101)(H,89,110)(H,90,104)(H,91,108)/t34-,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1
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| InChIKey |
XZHRFYRYFPDCTI-LZTUKHPSSA-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