General Information of the Compound
| Compound ID |
CP0393004
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| Compound Name |
(2R)-2-[[(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)propanoic acid
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| Synonyms |
CHEMBL413880
W-F-F-N--Y-Y-W
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| Structure |
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| Formula |
C62H63N9O12
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| Molecular Weight |
1126.237
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| Canonical SMILES |
NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(O)=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/C62H63N9O12/c63-55(74)33-52(70-58(77)49(28-37-13-5-2-6-14-37)67-56(75)48(27-36-11-3-1-4-12-36)66-53(61(80)81)31-40-34-64-46-17-9-7-15-44(40)46)60(79)69-50(29-38-19-23-42(72)24-20-38)57(76)68-51(30-39-21-25-43(73)26-22-39)59(78)71-54(62(82)83)32-41-35-65-47-18-10-8-16-45(41)47/h1-26,34-35,48-54,64-66,72-73H,27-33H2,(H2,63,74)(H,67,75)(H,68,76)(H,69,79)(H,70,77)(H,71,78)(H,80,81)(H,82,83)/t48-,49-,50-,51-,52-,53+,54-/m0/s1
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| InChIKey |
NXCOTRHNIBGFLM-ZYWWURNJSA-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
Clinical Information about the Compound