General Information of the Compound
| Compound ID |
CP0374942
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C51H54N8O10
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| Molecular Weight |
939.039
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| Canonical SMILES |
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/C51H54N8O10/c52-38(23-30-9-3-1-4-10-30)46(63)55-40(24-31-11-5-2-6-12-31)47(64)58-43(28-45(53)62)50(67)57-41(25-32-15-19-35(60)20-16-32)48(65)56-42(26-33-17-21-36(61)22-18-33)49(66)59-44(51(68)69)27-34-29-54-39-14-8-7-13-37(34)39/h1-22,29,38,40-44,54,60-61H,23-28,52H2,(H2,53,62)(H,55,63)(H,56,65)(H,57,67)(H,58,64)(H,59,66)(H,68,69)/t38-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
BPHGVBPWTSMGDX-HAKKBKSLSA-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