General Information of the Compound
| Compound ID |
CP0576082
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| Compound Name |
(9R,12S,15S,21S,27S,30S,33S,36S,39S,42S,45R,51S,54S,60S)-60-acetamido-39-(4-aminobutyl)-36-(2-amino-2-oxoethyl)-30-(hydroxymethyl)-12,27,33-tris(1H-indol-3-ylmethyl)-42-(2-methylsulfanylethyl)-4,11,14,20,26,29,32,35,38,41,44,47,50,53,59,65,68-heptadecaoxo-51-(pyridin-2-ylmethyl)-7,62,71-trithia-1,3,10,13,19,25,28,31,34,37,40,43,46,49,52,58,66-heptadecazahexacyclo[43.22.5.13,66.015,19.021,25.054,58]triheptacontane-9-carboxylic acid
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| Structure |
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| Formula |
C99H128N24O22S4
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| Molecular Weight |
2134.527
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O)C(O)=O
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| InChI |
InChI=1S/C99H128N24O22S4/c1-56(125)107-76-51-148-38-29-84(129)119-53-118-54-120(55-119)85(130)30-39-149-52-77(99(144)145)117-90(135)70(41-58-46-104-65-21-7-4-18-62(58)65)113-95(140)79-25-14-34-122(79)98(143)80-26-15-35-123(80)96(141)73(42-59-47-105-66-22-8-5-19-63(59)66)115-92(137)74(49-124)116-89(134)69(40-57-45-103-64-20-6-3-17-61(57)64)111-91(136)72(44-81(101)126)112-87(132)67(23-9-11-31-100)109-88(133)68(27-36-146-2)110-93(138)75(50-147-37-28-83(118)128)108-82(127)48-106-86(131)71(43-60-16-10-12-32-102-60)114-94(139)78-24-13-33-121(78)97(76)142/h3-8,10,12,16-22,32,45-47,67-80,103-105,124H,9,11,13-15,23-31,33-44,48-55,100H2,1-2H3,(H2,101,126)(H,106,131)(H,107,125)(H,108,127)(H,109,133)(H,110,138)(H,111,136)(H,112,132)(H,113,140)(H,114,139)(H,115,137)(H,116,134)(H,117,135)(H,144,145)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-/m0/s1
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| InChIKey |
VTJIINYDGFTQFH-AMZDWXELSA-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