General Information of the Compound
| Compound ID |
CP0556317
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| Compound Name |
CHEMBL4761273
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| Formula |
C64H90F2N10O10
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| Molecular Weight |
1197.48
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| Canonical SMILES |
CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)c1
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| InChI |
InChI=1S/C64H90F2N10O10/c1-39(2)60-73-72-40(3)76(60)48-32-46-15-16-47(33-48)75(46)28-21-49(71-61(82)42-18-22-62(65,66)23-19-42)43-10-9-11-45(30-43)69-55(80)37-84-35-53(78)67-26-7-5-4-6-8-27-68-54(79)36-85-38-56(81)70-50-20-24-64(83)52-31-44-14-17-51(77)58-57(44)63(64,59(50)86-58)25-29-74(52)34-41-12-13-41/h9-11,14,17,30,39,41-42,46-50,52,59,77,83H,4-8,12-13,15-16,18-29,31-38H2,1-3H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)/t46-,47+,48+,49-,50+,52+,59-,63-,64+/m0/s1
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| InChIKey |
UXTIQTCPQUYEFM-KNDPKJHZSA-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: PT00903, C-C chemokine receptor type 5
Protein ID: PT01515, Mu-type opioid receptor