General Information of the Compound
| Compound ID |
CP0542667
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| Compound Name |
N-[(1S)-3-[(1S,5R)-3-[3-[2-[[2-[2-[7-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]heptylamino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
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| Structure |
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| Formula |
C65H92F2N10O10
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| Molecular Weight |
1211.507
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| Canonical SMILES |
CC(C)c1nnc(CCNC(=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)n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
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| InChI |
InChI=1S/C65H92F2N10O10/c1-41(2)61-74-73-53(77(61)48-34-46-16-17-47(35-48)76(46)31-23-49(43-11-7-6-8-12-43)72-62(83)44-19-24-63(66,67)25-20-44)22-30-70-56(81)39-85-37-54(79)68-28-9-4-3-5-10-29-69-55(80)38-86-40-57(82)71-50-21-26-65(84)52-33-45-15-18-51(78)59-58(45)64(65,60(50)87-59)27-32-75(52)36-42-13-14-42/h6-8,11-12,15,18,41-42,44,46-50,52,60,78,84H,3-5,9-10,13-14,16-17,19-40H2,1-2H3,(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t46-,47+,48?,49-,50+,52+,60-,64-,65+/m0/s1
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| InChIKey |
RJZAGAMHLSCKAW-FIHPGCAYSA-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: PT04523, C-C chemokine receptor type 5
Protein ID: PT02699, Mu-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor