General Information of the Compound
| Compound ID |
CP0931088
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C73H96N20O19S
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| Molecular Weight |
1589.759
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)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/C73H96N20O19S/c1-37(94)61-71(111)89-52(29-41-33-80-45-12-6-4-10-43(41)45)68(108)85-47(18-21-56(76)96)63(103)90-55(36-113-27-24-50(83-38(2)95)65(105)84-48(66(106)92-61)19-22-57(77)97)69(109)86-51(28-39-14-16-40(32-75)17-15-39)67(107)87-53(30-42-34-81-46-13-7-5-11-44(42)46)70(110)93-73(3,25-8-9-26-74)72(112)91-49(20-23-60(100)101)64(104)88-54(31-58(78)98)62(102)82-35-59(79)99/h4-7,10-17,33-34,37,47-55,61,80-81,94H,8-9,18-31,35-36,74H2,1-3H3,(H2,76,96)(H2,77,97)(H2,78,98)(H2,79,99)(H,82,102)(H,83,95)(H,84,105)(H,85,108)(H,86,109)(H,87,107)(H,88,104)(H,89,111)(H,90,103)(H,91,112)(H,92,106)(H,93,110)(H,100,101)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61+,73+/m1/s1
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| InChIKey |
RBUPKERUNPUGFN-IBNYQJFYSA-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