General Information of the Compound
| Compound ID |
CP0053696
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| Compound Name |
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C49H53F6N7O8
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| Molecular Weight |
981.992
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C49H53F6N7O8/c1-27(2)17-39(45(67)62-41(22-32-24-57-38-12-8-7-11-36(32)38)47(69)70-26-31-18-33(48(50,51)52)23-34(19-31)49(53,54)55)61-46(68)40(21-29-9-5-4-6-10-29)60-42(64)25-58-43(65)28(3)59-44(66)37(56)20-30-13-15-35(63)16-14-30/h4-16,18-19,23-24,27-28,37,39-41,57,63H,17,20-22,25-26,56H2,1-3H3,(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,62,67)/t28-,37+,39+,40+,41+/m1/s1
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| InChIKey |
CJYLEVUNMXXSAG-ZTNHBREUSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT02240, Substance-P receptor