General Information of the Compound
| Compound ID |
CP0959343
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| Compound Name |
(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,45S,51S,54S,57R)-54-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2-aminopropanoyl]amino]-42-[(1R)-1-hydroxyethyl]-45-(hydroxymethyl)-51-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,46,49,52,55,62,65-heptadecaoxo-21-propan-2-yl-7,59,68-trithia-1,3,11,17,20,23,26,32,35,38,41,44,47,50,53,56,63-heptadecazapentacyclo[34.28.5.13,63.011,15.026,30]heptacontane-57-carboxamide
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| Structure |
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| Formula |
C90H142N24O23S3
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| Molecular Weight |
2024.472
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O
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| InChI |
InChI=1S/C90H142N24O23S3/c1-46(2)32-57-79(126)106-64-41-139-30-24-71(120)111-43-110(44-112(45-111)72(121)25-31-140-42-65(107-76(123)50(9)92)90(137)114-28-17-22-67(114)86(133)102-59(34-48(5)6)81(128)108-73(49(7)8)87(134)103-61(36-68(93)117)89(136)113-27-16-21-66(113)85(132)101-57)70(119)23-29-138-40-63(83(130)97-51(10)75(94)122)105-78(125)56(20-14-15-26-91)99-80(127)60(35-53-37-95-55-19-13-12-18-54(53)55)98-69(118)38-96-77(124)62(39-115)104-88(135)74(52(11)116)109-82(129)58(33-47(3)4)100-84(64)131/h12-13,18-19,37,46-52,56-67,73-74,95,115-116H,14-17,20-36,38-45,91-92H2,1-11H3,(H2,93,117)(H2,94,122)(H,96,124)(H,97,130)(H,98,118)(H,99,127)(H,100,131)(H,101,132)(H,102,133)(H,103,134)(H,104,135)(H,105,125)(H,106,126)(H,107,123)(H,108,128)(H,109,129)/t50-,51-,52+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-/m0/s1
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| InChIKey |
ZITYZHXTVXQBDJ-AAKWCTOTSA-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