General Information of the Compound
| Compound ID |
CP0546089
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| Compound Name |
N-[(1S)-3-[(1S,5R)-3-[3-[2-[[2-[2-[9-[[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]nonylamino]-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 |
C67H96F2N10O10
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| Molecular Weight |
1239.561
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| Canonical SMILES |
CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCCCCCNC(=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/C67H96F2N10O10/c1-43(2)63-76-75-55(79(63)50-36-48-18-19-49(37-50)78(48)33-25-51(45-13-9-8-10-14-45)74-64(85)46-21-26-65(68,69)27-22-46)24-32-72-58(83)41-87-39-56(81)70-30-11-6-4-3-5-7-12-31-71-57(82)40-88-42-59(84)73-52-23-28-67(86)54-35-47-17-20-53(80)61-60(47)66(67,62(52)89-61)29-34-77(54)38-44-15-16-44/h8-10,13-14,17,20,43-44,46,48-52,54,62,80,86H,3-7,11-12,15-16,18-19,21-42H2,1-2H3,(H,70,81)(H,71,82)(H,72,83)(H,73,84)(H,74,85)/t48-,49+,50?,51-,52+,54+,62-,66-,67+/m0/s1
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| InChIKey |
IKBBDCZZCOWFBY-MJSCZTCXSA-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