General Information of the Compound
| Compound ID |
CP0489998
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| Compound Name |
3-[(1R,4S,7S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,52S,55S,67S)-25-benzyl-34-(carboxymethyl)-37-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-22,28-bis[(1R)-1-hydroxyethyl]-4,31-bis(hydroxymethyl)-7-(1H-imidazol-5-ylmethyl)-52,55,67-trimethyl-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosaoxo-40-(3-phenylpropyl)-71,72-dithia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosazatricyclo[41.26.4.09,13]triheptacontan-16-yl]propanoic acid
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| Structure |
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| Formula |
C99H132N24O31S2
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| Molecular Weight |
2218.416
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCc4ccccc4)NC2=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N3)[C@@H](C)O)[C@@H](C)O)cc1
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| InChI |
InChI=1S/C99H132N24O31S2/c1-8-58-35-61(154-7)28-29-62(58)59-26-24-57(25-27-59)34-65-90(144)111-63(22-15-21-55-17-11-9-12-18-55)89(143)120-71-47-155-156-48-72(119-86(140)52(4)109-78(132)42-102-74(128)39-101-75(129)40-104-84(138)50(2)110-85(139)51(3)108-77(131)43-103-76(130)41-105-88(71)142)95(149)117-69(45-124)94(148)116-68(36-60-38-100-49-107-60)99(153)123-32-16-23-73(123)96(150)112-64(30-31-80(134)135)87(141)106-44-79(133)121-82(53(5)126)97(151)115-66(33-56-19-13-10-14-20-56)92(146)122-83(54(6)127)98(152)118-70(46-125)93(147)114-67(37-81(136)137)91(145)113-65/h9-14,17-20,24-29,35,38,49-54,63-73,82-83,124-127H,8,15-16,21-23,30-34,36-37,39-48H2,1-7H3,(H,100,107)(H,101,129)(H,102,128)(H,103,130)(H,104,138)(H,105,142)(H,106,141)(H,108,131)(H,109,132)(H,110,139)(H,111,144)(H,112,150)(H,113,145)(H,114,147)(H,115,151)(H,116,148)(H,117,149)(H,118,152)(H,119,140)(H,120,143)(H,121,133)(H,122,146)(H,134,135)(H,136,137)/t50-,51-,52-,53+,54+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-/m0/s1
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| InChIKey |
CNUIYZSHWWJBCS-SPMZYNGVSA-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