General Information of the Compound
Compound ID
CP0428156
Compound Name
(2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]-3-(2-nitrophenyl)prop-2-enamide
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Structure
Formula
C29H31N3O6
Molecular Weight
517.582
Canonical SMILES
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1[N+]([O-])=O
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InChI
InChI=1S/C29H31N3O6/c33-22-9-7-19-15-23-29(35)12-11-20(30-24(34)10-8-18-3-1-2-4-21(18)32(36)37)27-28(29,25(19)26(22)38-27)13-14-31(23)16-17-5-6-17/h1-4,7-10,17,20,23,27,33,35H,5-6,11-16H2,(H,30,34)/b10-8+/t20-,23-,27+,28+,29-/m1/s1
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InChIKey
YFRQNHKADBUSLI-YEEFEOCISA-N
Physicochemical Property
logP
3.0627
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
125.17
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
38

"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).

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PubChem ID
CID: 25259489
SID: 58093670
ChEMBL ID
CHEMBL448145
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 1.9 nM
   TI
   LI
   LO
   TS
2
Ki = 0.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT01549, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000049 C6 Rattus norvegicus (Rat)  2
1
EC50 = 0.69 nM
   TI
   LI
   LO
   TS
2
Ki = 0.35 nM
   TI
   LI
   LO
   TS