General Information of the Compound
| Compound ID |
CP0313996
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| Compound Name |
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[1-[[(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]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C60H71F6N9O10S
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| Molecular Weight |
1224.336
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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)NC1(CCCC1)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/C60H71F6N9O10S/c1-34(2)24-47(53(80)73-49(29-39-31-68-45-15-9-8-14-43(39)45)56(83)85-33-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66)74-57(84)58(21-10-11-22-58)75-55(82)46(20-23-86-4)72-54(81)48(28-36-12-6-5-7-13-36)71-50(77)32-69-51(78)35(3)70-52(79)44(67)27-37-16-18-42(76)19-17-37/h5-9,12-19,25-26,30-31,34-35,44,46-49,68,76H,10-11,20-24,27-29,32-33,67H2,1-4H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)(H,74,84)(H,75,82)/t35-,44+,46+,47+,48+,49+/m1/s1
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| InChIKey |
KTVJZUAZYBDWSQ-CDFUTJIBSA-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