General Information of the Compound
| Compound ID |
CP0395698
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-22,42-bis(2-amino-2-oxoethyl)-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-13,28-bis[(1R)-1-hydroxyethyl]-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C103H147N27O37S5
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| Molecular Weight |
2515.796
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C103H147N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69-40-170-169-39-53(104)83(146)129-81(47(7)131)102(165)126-70-42-172-171-41-68(96(159)115-59(28-44(2)3)88(151)118-62(32-72(106)134)91(154)116-60(89(152)125-69)29-49-16-12-11-13-17-49)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101(164)82(48(8)132)130-87(150)58(26-27-168-9)114-93(156)64(34-76(140)141)121-92(155)63(33-73(107)135)119-98(70)161/h11-19,37-38,43-48,53,55-70,79-82,109,131-132H,10,20-36,39-42,104H2,1-9H3,(H2,105,133)(H2,106,134)(H2,107,135)(H,108,110)(H,111,147)(H,112,153)(H,113,157)(H,114,156)(H,115,159)(H,116,154)(H,117,160)(H,118,151)(H,119,161)(H,120,148)(H,121,155)(H,122,164)(H,123,163)(H,124,149)(H,125,152)(H,126,165)(H,127,158)(H,128,162)(H,129,146)(H,130,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t46-,47+,48+,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-,80-,81-,82-/m0/s1
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| InChIKey |
LXPHPKVWHQLBBA-JHOSIGDNSA-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
Protein ID: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor