General Information of the Compound
| Compound ID |
CP0947262
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| Compound Name |
3-[(7R,10S,17S,19S,22S,25S,28S,31R,34S,37S,43S,46S,52S,55R)-7-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-22,43-bis(3-amino-3-oxopropyl)-55-[[(2S)-2-aminopropanoyl]amino]-19-benzyl-37-[(2S)-butan-2-yl]-34-(1H-indol-3-ylmethyl)-28-methyl-25-(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-52-propan-2-yl-5,57,62-trithia-8,14,16,20,23,26,29,32,35,38,41,44,50,53-tetradecazapentacyclo[29.29.3.13,59.010,14.046,50]tetrahexaconta-1(60),2,59(64)-trien-17-yl]propanoic acid
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| Structure |
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| Formula |
C91H129N21O21S3
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| Molecular Weight |
1949.36
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)N[C@@H](CCC(=O)O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CSC3)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C91H129N21O21S3/c1-10-48(6)75-89(131)104-64(37-56-38-96-58-21-15-14-20-57(56)58)83(125)106-65-43-134-40-53-33-54(35-55(34-53)42-136-45-67(105-78(120)49(7)92)86(128)110-74(47(4)5)90(132)111-30-16-22-68(111)87(129)101-60(24-27-70(93)113)80(122)97-39-72(115)109-75)41-135-44-66(84(126)98-50(8)77(95)119)107-88(130)69-23-17-31-112(69)91(133)108-59(26-29-73(116)117)76(118)62(36-52-18-12-11-13-19-52)102-81(123)61(25-28-71(94)114)100-82(124)63(32-46(2)3)103-79(121)51(9)99-85(65)127/h11-15,18-21,33-35,38,46-51,59-69,74-75,96H,10,16-17,22-32,36-37,39-45,92H2,1-9H3,(H2,93,113)(H2,94,114)(H2,95,119)(H,97,122)(H,98,126)(H,99,127)(H,100,124)(H,101,129)(H,102,123)(H,103,121)(H,104,131)(H,105,120)(H,106,125)(H,107,130)(H,108,133)(H,109,115)(H,110,128)(H,116,117)/t48-,49-,50-,51-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-/m0/s1
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| InChIKey |
XKRCHUSMAGNEJV-XHDRSPAFSA-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