General Information of the Compound
| Compound ID |
CP0546088
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| Compound Name |
N-[(1S)-3-[(1S,5R)-3-[3-[2-[[2-[2-[5-[[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]pentylamino]-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 |
C63H88F2N10O10
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| Molecular Weight |
1183.453
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| Canonical SMILES |
CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCNC(=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/C63H88F2N10O10/c1-39(2)59-72-71-51(75(59)46-32-44-14-15-45(33-46)74(44)29-21-47(41-9-5-3-6-10-41)70-60(81)42-17-22-61(64,65)23-18-42)20-28-68-54(79)37-83-35-52(77)66-26-7-4-8-27-67-53(78)36-84-38-55(80)69-48-19-24-63(82)50-31-43-13-16-49(76)57-56(43)62(63,58(48)85-57)25-30-73(50)34-40-11-12-40/h3,5-6,9-10,13,16,39-40,42,44-48,50,58,76,82H,4,7-8,11-12,14-15,17-38H2,1-2H3,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,81)/t44-,45+,46?,47-,48+,50+,58-,62-,63+/m0/s1
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| InChIKey |
VCSVWIWFUOSSGV-KJOWIKPPSA-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: PT02699, Mu-type opioid receptor