General Information of the Compound
| Compound ID |
CP0379340
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| Compound Name |
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-(2-fluoroethoxy)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
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| Structure |
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| Formula |
C30H42FNO4
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| Molecular Weight |
499.667
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| Canonical SMILES |
CC(C)(C)[C@@](C)(O)[C@H]1C[C@]23CC[C@]1(OCCF)[C@@H]1Oc4c5c(C[C@H]2N(CC2CC2)CC[C@@]315)ccc4O
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| InChI |
InChI=1S/C30H42FNO4/c1-26(2,3)27(4,34)21-16-28-9-10-30(21,35-14-12-31)25-29(28)11-13-32(17-18-5-6-18)22(28)15-19-7-8-20(33)24(36-25)23(19)29/h7-8,18,21-22,25,33-34H,5-6,9-17H2,1-4H3/t21-,22-,25-,27+,28-,29+,30-/m1/s1
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| InChIKey |
ZDWOWDGPQWPTJO-VQWWACLZSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor