General Information of the Compound
| Compound ID |
CP0380831
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| Compound Name |
(1R,2S,6R,14R,15R,19R)-5-(cyclopropylmethyl)-19-[(R)-(4-fluorophenyl)-hydroxymethyl]-15-methoxy-19-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
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| Structure |
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| Formula |
C31H34FNO4
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| Molecular Weight |
503.614
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| Canonical SMILES |
CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccc(F)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1
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| InChIKey |
FZDIMXLFHUBMEZ-KTLUODIZSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor