General Information of the Compound
| Compound ID |
CP0931035
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| Compound Name |
2-[(9R,15S,18S,21S,27S,30S,33R,36S,39S,45S,48S,51S,54S,57R)-27-(4-aminobutyl)-57-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-9-[[(2S)-2-aminopropanoyl]amino]-54-[(2S)-butan-2-yl]-48-(carboxymethyl)-51-[(1R)-1-hydroxyethyl]-30,39-bis[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-36-methyl-4,10,16,19,22,25,28,31,34,37,40,46,49,52,55,62,65-heptadecaoxo-7,59,68-trithia-1,3,11,17,20,23,26,29,32,35,38,41,47,50,53,56,63-heptadecazapentacyclo[31.31.5.13,63.011,15.041,45]heptacontan-18-yl]acetic acid
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| Structure |
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| Formula |
C95H133N23O27S3
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| Molecular Weight |
2125.444
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=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(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC1=O
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| InChI |
InChI=1S/C95H133N23O27S3/c1-7-49(2)78-92(142)110-68(88(138)101-51(4)80(98)130)44-147-34-28-74(124)115-46-114-47-116(48-115)75(125)29-35-148-45-69(111-81(131)50(3)97)95(145)118-32-13-18-71(118)91(141)106-64(39-76(126)127)86(136)105-63(38-56-41-99-60-15-9-8-14-59(56)60)83(133)100-42-72(122)103-61(16-10-11-30-96)84(134)104-62(36-54-19-23-57(120)24-20-54)85(135)109-67(43-146-33-27-73(114)123)89(139)102-52(5)82(132)108-66(37-55-21-25-58(121)26-22-55)94(144)117-31-12-17-70(117)90(140)107-65(40-77(128)129)87(137)113-79(53(6)119)93(143)112-78/h8-9,14-15,19-26,41,49-53,61-71,78-79,99,119-121H,7,10-13,16-18,27-40,42-48,96-97H2,1-6H3,(H2,98,130)(H,100,133)(H,101,138)(H,102,139)(H,103,122)(H,104,134)(H,105,136)(H,106,141)(H,107,140)(H,108,132)(H,109,135)(H,110,142)(H,111,131)(H,112,143)(H,113,137)(H,126,127)(H,128,129)/t49-,50-,51-,52-,53+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-/m0/s1
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| InChIKey |
BZGOSXNYABUOAD-YJNRXINYSA-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