General Information of the Compound
Compound ID
CP0495520
Compound Name
US9388162, 48
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Structure
Formula
C30H37NO4
Molecular Weight
475.629
Canonical SMILES
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CC(=O)[C@@H](CCOCc5ccccc5)C[C@@]34O)c2c1
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InChI
InChI=1S/C30H37NO4/c1-34-25-10-9-23-15-28-30(33)17-24(11-14-35-20-22-5-3-2-4-6-22)27(32)18-29(30,26(23)16-25)12-13-31(28)19-21-7-8-21/h2-6,9-10,16,21,24,28,33H,7-8,11-15,17-20H2,1H3/t24-,28+,29+,30+/m0/s1
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InChIKey
KYHDFAGHHSCKRP-PBNZBDRISA-N
Physicochemical Property
logP
4.2905
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 77106754
ChEMBL ID
CHEMBL4106563
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 65.3 nM
   TI
   LI
   LO
   TS