General Information of the Compound
| Compound ID |
CP0576676
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| Compound Name |
N-[(1S)-1-[4-[[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]phenyl]-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
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| Structure |
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| Formula |
C64H90F2N10O10
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| Molecular Weight |
1197.48
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| Canonical SMILES |
CC(C)c1nnc(C)n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(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)cc1
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| InChI |
InChI=1S/C64H90F2N10O10/c1-39(2)60-73-72-40(3)76(60)48-32-46-16-17-47(33-48)75(46)29-22-49(71-61(82)43-19-23-62(65,66)24-20-43)42-11-14-45(15-12-42)69-55(80)37-84-35-53(78)67-27-7-5-4-6-8-28-68-54(79)36-85-38-56(81)70-50-21-25-64(83)52-31-44-13-18-51(77)58-57(44)63(64,59(50)86-58)26-30-74(52)34-41-9-10-41/h11-15,18,39,41,43,46-50,52,59,77,83H,4-10,16-17,19-38H2,1-3H3,(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 |
BAVVASQPMQMZER-DUSRTOIOSA-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