General Information of the Compound
| Compound ID |
CP0436682
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| Compound Name |
(S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hydroxy-2,6-dimethylphenyl)-11-methyl-2-(2-(methylthio)ethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)-N-((S)-1-((S)-1-(3,5-bis(trifluoromethyl)benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C61H74F6N10O9S
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| Molecular Weight |
1237.379
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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)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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| InChIKey |
ATJZNASWBNGJGA-UPKFDLETSA-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