General Information of the Compound
| Compound ID |
CP0954575
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(3R,6S,9S,12S,16S,19S,22S,25R)-9-(3-amino-3-oxo-propyl)-6-benzyl-25-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-16-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-19,22-bis[(1S)-1-methylpropyl]-5,8,11,14,18,21,24,29-octaoxo-1,27-dithia-4,7,10,13,15,17,20,23-octazacyclotriacontane-3-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-[[(1S)-1-[[(1S)-2-[[2-[[(3R,6R)-3-[[(1S)-1-carboxy-2-hydroxy-ethyl]carbamoyl]-5,10-dioxo-1,8-dithia-4-azacycloundec-6-yl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-4-oxo-butanoic acid
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| Structure |
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| Formula |
C96H138N26O30S4
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| Molecular Weight |
2264.58
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)CSCC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC2=O)[C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)N[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
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| InChI |
InChI=1S/C96H138N26O30S4/c1-7-46(3)75-91(147)119-76(47(4)8-2)92(148)121-78(49(6)125)122-96(152)117-63(31-52-18-22-55(127)23-19-52)84(140)108-60(25-27-72(99)131)82(138)110-62(29-50-13-10-9-11-14-50)83(139)115-70(44-156-40-57(129)39-155-43-69(89(145)118-75)114-79(135)58(97)24-26-71(98)130)90(146)120-77(48(5)124)93(149)112-64(32-53-34-102-45-105-53)85(141)111-65(33-74(133)134)86(142)107-59(15-12-28-103-95(100)101)81(137)109-61(30-51-16-20-54(126)21-17-51)80(136)104-35-73(132)106-67-41-153-37-56(128)38-154-42-68(116-87(67)143)88(144)113-66(36-123)94(150)151/h9-11,13-14,16-23,34,45-49,58-70,75-78,123-127H,7-8,12,15,24-33,35-44,97H2,1-6H3,(H2,98,130)(H2,99,131)(H,102,105)(H,104,136)(H,106,132)(H,107,142)(H,108,140)(H,109,137)(H,110,138)(H,111,141)(H,112,149)(H,113,144)(H,114,135)(H,115,139)(H,116,143)(H,118,145)(H,119,147)(H,120,146)(H,121,148)(H,133,134)(H,150,151)(H4,100,101,103)(H2,117,122,152)/t46-,47-,48-,49+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-,78-/m0/s1
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| InChIKey |
DAXWCTVQRNGDRW-QNEXPHIMSA-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