General Information of the Compound
| Compound ID |
CP0397369
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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)-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-methyl-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)-52,55,58,64,67-penta(propan-2-yl)-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 |
C112H156F2N24O31S2
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| Molecular Weight |
2436.747
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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)(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)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N3)[C@@H](C)O)[C@@H](C)O)cc1
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| InChI |
InChI=1S/C112H156F2N24O31S2/c1-16-63-40-66(169-15)34-35-67(63)64-32-30-62(31-33-64)39-73-97(154)121-71(28-20-25-61-23-18-17-19-24-61)96(153)128-78-51-170-171-52-79(129-104(161)90(57(8)9)134-105(162)89(56(6)7)131-83(145)48-119-103(160)87(54(2)3)133-107(164)91(58(10)11)135-106(163)88(55(4)5)130-82(144)46-116-81(143)45-117-95(78)152)101(158)126-76(49-139)100(157)125-75(41-65-44-115-53-120-65)110(167)138-38-22-29-80(138)102(159)122-72(36-37-85(147)148)94(151)118-47-84(146)132-93(60(13)142)109(166)137-112(14,43-68-69(113)26-21-27-70(68)114)111(168)136-92(59(12)141)108(165)127-77(50-140)99(156)124-74(42-86(149)150)98(155)123-73/h17-19,21,23-24,26-27,30-35,40,44,53-60,71-80,87-93,139-142H,16,20,22,25,28-29,36-39,41-43,45-52H2,1-15H3,(H,115,120)(H,116,143)(H,117,152)(H,118,151)(H,119,160)(H,121,154)(H,122,159)(H,123,155)(H,124,156)(H,125,157)(H,126,158)(H,127,165)(H,128,153)(H,129,161)(H,130,144)(H,131,145)(H,132,146)(H,133,164)(H,134,162)(H,135,163)(H,136,168)(H,137,166)(H,147,148)(H,149,150)/t59-,60-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,87+,88+,89+,90+,91+,92+,93+,112+/m1/s1
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| InChIKey |
RINJOZGPVHWRDT-UAMWSIFESA-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