General Information of the Compound
| Compound ID |
CP0917302
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| Compound Name |
2-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,40R)-7-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-34-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-25-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-19,28-bis(1H-indol-3-ylmethyl)-22-methyl-9,12,15,18,21,24,27,30,33,36,39-undecaoxo-16-propan-2-yl-5,42,47-trithia-8,11,14,17,20,23,26,29,32,35,38-undecazatricyclo[29.14.3.13,44]nonatetraconta-1(45),2,44(49)-trien-10-yl]acetic acid
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| Structure |
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| Formula |
C77H98N18O19S3
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| Molecular Weight |
1675.939
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N2
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| InChI |
InChI=1S/C77H98N18O19S3/c1-37(2)64-77(114)90-53(23-41-14-16-47(97)17-15-41)70(107)89-56(26-63(100)101)72(109)94-59(75(112)84-39(4)65(80)102)35-116-32-43-20-42-21-44(22-43)33-117-36-60(93-69(106)52(18-19-61(79)98)86-62(99)29-83-68(105)58(34-115-31-42)92-66(103)38(3)78)76(113)88-54(24-45-27-81-50-12-8-6-10-48(45)50)71(108)91-57(30-96)74(111)85-40(5)67(104)87-55(73(110)95-64)25-46-28-82-51-13-9-7-11-49(46)51/h6-17,20-22,27-28,37-40,52-60,64,81-82,96-97H,18-19,23-26,29-36,78H2,1-5H3,(H2,79,98)(H2,80,102)(H,83,105)(H,84,112)(H,85,111)(H,86,99)(H,87,104)(H,88,113)(H,89,107)(H,90,114)(H,91,108)(H,92,103)(H,93,106)(H,94,109)(H,95,110)(H,100,101)/t38-,39-,40-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1
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| InChIKey |
SANUEMRCZZMMMK-IGGCGEFUSA-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