General Information of the Compound
Compound ID
CP0899391
Compound Name
US9096606, 21
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Structure
Formula
C32H39ClNO4+
Molecular Weight
537.12
Canonical SMILES
CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N+]1(C)CC1CC1)[C@H]2O5
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InChI
InChI=1S/C32H38ClNO4/c1-34(17-20-7-8-20)14-13-31-27-21-9-10-25(35)28(27)38-29(31)32(36-2)12-11-30(31,26(34)15-21)16-23(32)19-37-18-22-5-3-4-6-24(22)33/h3-6,9-10,20,23,26,29H,7-8,11-19H2,1-2H3/p+1/t23-,26-,29-,30-,31+,32-,34?/m1/s1
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InChIKey
XJMJYCQXHDYCMY-SWNZWMJTSA-O
Physicochemical Property
logP
5.6315
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
47.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 117729004
ChEMBL ID
CHEMBL3678981
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 = 0.19 nM
   TI
   LI
   LO
   TS