General Information of the Compound
| Compound ID |
CP0384931
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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)-25,52,55,67-tetramethyl-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 |
C100H134N24O31S2
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| Molecular Weight |
2232.443
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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@](C)(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/C100H134N24O31S2/c1-9-59-35-62(155-8)29-30-63(59)60-27-25-57(26-28-60)34-66-90(145)112-64(23-16-22-56-18-12-10-13-19-56)89(144)120-71-48-156-157-49-72(119-86(141)53(4)110-78(133)43-103-74(129)40-102-75(130)41-105-84(139)51(2)111-85(140)52(3)109-77(132)44-104-76(131)42-106-88(71)143)94(149)117-69(46-125)93(148)116-68(36-61-39-101-50-108-61)98(153)124-33-17-24-73(124)95(150)113-65(31-32-80(135)136)87(142)107-45-79(134)121-83(55(6)128)97(152)123-100(7,38-58-20-14-11-15-21-58)99(154)122-82(54(5)127)96(151)118-70(47-126)92(147)115-67(37-81(137)138)91(146)114-66/h10-15,18-21,25-30,35,39,50-55,64-73,82-83,125-128H,9,16-17,22-24,31-34,36-38,40-49H2,1-8H3,(H,101,108)(H,102,130)(H,103,129)(H,104,131)(H,105,139)(H,106,143)(H,107,142)(H,109,132)(H,110,133)(H,111,140)(H,112,145)(H,113,150)(H,114,146)(H,115,147)(H,116,148)(H,117,149)(H,118,151)(H,119,141)(H,120,144)(H,121,134)(H,122,154)(H,123,152)(H,135,136)(H,137,138)/t51-,52-,53-,54+,55+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,100-/m0/s1
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| InChIKey |
BKEWPZDXWBXKRO-ZISMLRMDSA-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