General Information of the Compound
| Compound ID |
CP0480561
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| Compound Name |
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2R)-1-[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C97H108N20O21
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| Molecular Weight |
1890.05
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C97H108N20O21/c1-52(106-95(135)84(53(2)118)116-82(122)50-104-86(126)76(43-61-49-100-51-105-61)107-85(125)67(98)40-58-46-101-68-23-12-9-20-64(58)68)96(136)117-35-15-26-80(117)94(134)114-78(45-83(123)124)93(133)112-75(41-59-47-102-69-24-13-10-21-65(59)69)91(131)110-71(36-54-16-5-3-6-17-54)87(127)108-72(37-55-18-7-4-8-19-55)89(129)113-77(44-81(99)121)92(132)111-73(38-56-27-31-62(119)32-28-56)88(128)109-74(39-57-29-33-63(120)34-30-57)90(130)115-79(97(137)138)42-60-48-103-70-25-14-11-22-66(60)70/h3-14,16-25,27-34,46-49,51-53,67,71-80,84,101-103,118-120H,15,26,35-45,50,98H2,1-2H3,(H2,99,121)(H,100,105)(H,104,126)(H,106,135)(H,107,125)(H,108,127)(H,109,128)(H,110,131)(H,111,132)(H,112,133)(H,113,129)(H,114,134)(H,115,130)(H,116,122)(H,123,124)(H,137,138)/t52-,53+,67-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80+,84-/m0/s1
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| InChIKey |
IBUFWKNLBVXBHS-SIGCDQPFSA-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