General Information of the Compound
| Compound ID |
CP0397370
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| Compound Name |
3-[(1R,4S,7S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,52S,55S,58S,64S,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-methyl-52,55,58,64,67-pentakis(2-methylpropyl)-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 |
C117H168N24O31S2
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| Molecular Weight |
2470.902
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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](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3)[C@@H](C)O)[C@@H](C)O)cc1
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| InChI |
InChI=1S/C117H168N24O31S2/c1-16-71-47-74(172-15)36-37-75(71)72-34-32-69(33-35-72)46-83-107(162)126-76(30-23-29-68-25-19-17-20-26-68)102(157)136-88-58-173-174-59-89(137-106(161)82(45-65(10)11)130-104(159)80(43-63(6)7)125-93(148)54-122-100(155)78(41-61(2)3)128-105(160)81(44-64(8)9)129-103(158)79(42-62(4)5)124-92(147)53-119-91(146)52-120-101(88)156)111(166)134-86(56-142)110(165)133-85(48-73-51-118-60-123-73)115(170)141-40-24-31-90(141)112(167)127-77(38-39-95(150)151)99(154)121-55-94(149)138-98(67(13)145)114(169)140-117(14,50-70-27-21-18-22-28-70)116(171)139-97(66(12)144)113(168)135-87(57-143)109(164)132-84(49-96(152)153)108(163)131-83/h17-22,25-28,32-37,47,51,60-67,76-90,97-98,142-145H,16,23-24,29-31,38-46,48-50,52-59H2,1-15H3,(H,118,123)(H,119,146)(H,120,156)(H,121,154)(H,122,155)(H,124,147)(H,125,148)(H,126,162)(H,127,167)(H,128,160)(H,129,158)(H,130,159)(H,131,163)(H,132,164)(H,133,165)(H,134,166)(H,135,168)(H,136,157)(H,137,161)(H,138,149)(H,139,171)(H,140,169)(H,150,151)(H,152,153)/t66-,67-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,97+,98+,117+/m1/s1
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| InChIKey |
HEYITVAXOXMGDD-UVCUMXAYSA-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