General Information of the Compound
| Compound ID |
CP0419819
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| Compound Name |
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C58H69F6N9O10S
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| Molecular Weight |
1198.298
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)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/C58H69F6N9O10S/c1-32(2)22-45(51(78)71-47(27-37-29-66-43-15-11-10-14-41(37)43)54(81)83-31-36-23-38(57(59,60)61)28-39(24-36)58(62,63)64)72-55(82)56(4,5)73-53(80)44(20-21-84-6)70-52(79)46(26-34-12-8-7-9-13-34)69-48(75)30-67-49(76)33(3)68-50(77)42(65)25-35-16-18-40(74)19-17-35/h7-19,23-24,28-29,32-33,42,44-47,66,74H,20-22,25-27,30-31,65H2,1-6H3,(H,67,76)(H,68,77)(H,69,75)(H,70,79)(H,71,78)(H,72,82)(H,73,80)/t33-,42+,44+,45+,46+,47+/m1/s1
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| InChIKey |
OXXARYIRJZWVPQ-IZYRQKRSSA-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: PT01410, Substance-P receptor
Protein ID: PT02240, Substance-P receptor