General Information of the Compound
| Compound ID |
CP0871818
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| Compound Name |
3-((R)-9-Amino-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,18-trioxo-2,8,10,12,17-pentaazahenicos-9-en-21-yl)-2-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-enyl)benzo[d]thiazol-3-ium hydrotrifluoroacetate
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| Structure |
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| Formula |
C57H64F3N9O7S
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| Molecular Weight |
1076.256
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| Canonical SMILES |
CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C55H63N9O5S.C2HF3O2/c1-63(2)44-31-27-40(28-32-44)17-9-12-26-50-64(47-23-10-11-24-48(47)70-50)38-16-25-49(66)57-35-13-14-36-59-55(69)62-54(56)58-37-15-22-46(52(67)60-39-41-29-33-45(65)34-30-41)61-53(68)51(42-18-5-3-6-19-42)43-20-7-4-8-21-43;3-2(4,5)1(6)7/h3-12,17-21,23-24,26-34,46,51H,13-16,22,25,35-39H2,1-2H3,(H7-,56,57,58,59,60,61,62,65,66,67,68,69);(H,6,7)/t46-;/m1./s1
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| InChIKey |
DHCXLHHNIJCKEW-FYQWNKFKSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5