General Information of the Compound
| Compound ID |
CP0394892
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(1R,4S,7S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S,52S,55S,67S)-34-(carboxymethyl)-25-[(2,6-difluorophenyl)methyl]-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-49-[(4-phenylphenyl)methyl]-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C113H142F2N24O31S2
|
||||||||||||||||||
| Molecular Weight |
2434.646
|
||||||||||||||||||
| 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)(Cc3c(F)cccc3F)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)N[C@@H](Cc2ccc(cc2)-c2ccccc2)C(=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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C113H142F2N24O31S2/c1-9-66-43-71(170-8)36-37-72(66)69-34-30-65(31-35-69)42-79-103(160)127-76(26-16-21-63-19-12-10-13-20-63)101(158)135-84-55-171-172-56-85(134-98(155)59(3)123-89(146)50-118-87(144)48-117-88(145)49-119-96(153)58(2)124-97(154)60(4)125-102(159)78(126-90(147)51-121-100(84)157)41-64-28-32-68(33-29-64)67-22-14-11-15-23-67)107(164)132-82(53-140)106(163)131-81(44-70-47-116-57-122-70)111(168)139-40-18-27-86(139)108(165)128-77(38-39-92(149)150)99(156)120-52-91(148)136-95(62(6)143)110(167)138-113(7,46-73-74(114)24-17-25-75(73)115)112(169)137-94(61(5)142)109(166)133-83(54-141)105(162)130-80(45-93(151)152)104(161)129-79/h10-15,17,19-20,22-25,28-37,43,47,57-62,76-86,94-95,140-143H,9,16,18,21,26-27,38-42,44-46,48-56H2,1-8H3,(H,116,122)(H,117,145)(H,118,144)(H,119,153)(H,120,156)(H,121,157)(H,123,146)(H,124,154)(H,125,159)(H,126,147)(H,127,160)(H,128,165)(H,129,161)(H,130,162)(H,131,163)(H,132,164)(H,133,166)(H,134,155)(H,135,158)(H,136,148)(H,137,169)(H,138,167)(H,149,150)(H,151,152)/t58-,59-,60-,61+,62+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,94-,95-,113-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZDKGMHMQQKSKMM-RUOFNGCISA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound