General Information of the Compound
| Compound ID |
CP0957910
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| Compound Name |
(3S)-4-[[(9R,13R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-13-hydroxy-57-[(1R)-1-hydroxyethyl]-42-(1H-imidazol-4-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C102H156N30O27S3
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| Molecular Weight |
2330.754
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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](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3C[C@H](O)C[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]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C102H156N30O27S3/c1-50(2)31-63-87(145)120-68(35-58-40-108-46-112-58)99(157)130-26-15-20-73(130)94(152)111-41-77(136)114-66(34-57-39-110-61-18-13-12-17-60(57)61)91(149)126-83(56(11)133)98(156)123-70(92(150)113-55(10)84(105)142)43-160-28-22-78(137)127-47-128-49-129(48-127)80(139)24-30-162-45-72(124-89(147)67(38-81(140)141)117-86(144)62(115-85(143)54(9)103)19-14-25-109-102(106)107)101(159)132-42-59(134)36-75(132)96(154)119-65(33-52(5)6)90(148)125-82(53(7)8)97(155)121-69(37-76(104)135)100(158)131-27-16-21-74(131)95(153)118-64(32-51(3)4)88(146)122-71(93(151)116-63)44-161-29-23-79(128)138/h12-13,17-18,39-40,46,50-56,59,62-75,82-83,110,133-134H,14-16,19-38,41-45,47-49,103H2,1-11H3,(H2,104,135)(H2,105,142)(H,108,112)(H,111,152)(H,113,150)(H,114,136)(H,115,143)(H,116,151)(H,117,144)(H,118,153)(H,119,154)(H,120,145)(H,121,155)(H,122,146)(H,123,156)(H,124,147)(H,125,148)(H,126,149)(H,140,141)(H4,106,107,109)/t54-,55-,56+,59+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/m0/s1
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| InChIKey |
LCSKAKXRCCMSIO-LPUGSKPTSA-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