General Information of the Compound
Compound ID
CP0470178
Compound Name
US9388162, 12
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Structure
Formula
C24H29NO7
Molecular Weight
443.496
Canonical SMILES
OC(=O)CC1(CC(O)=O)C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
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InChI
InChI=1S/C24H29NO7/c26-16-4-3-15-7-18-24(32)13-22(10-20(28)29,11-21(30)31)19(27)9-23(24,17(15)8-16)5-6-25(18)12-14-1-2-14/h3-4,8,14,18,26,32H,1-2,5-7,9-13H2,(H,28,29)(H,30,31)/t18-,23-,24-/m1/s1
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InChIKey
PWILLFKDNTVBOW-DQMJNTIXSA-N
Physicochemical Property
logP
1.7002
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
135.37
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 77106553
ChEMBL ID
CHEMBL4107030
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 = 3410.66 nM
   TI
   LI
   LO
   TS