General Information of the Compound
Compound ID
CP0489628
Compound Name
US9346786, 31
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Structure
Formula
C32H31ClF4N4O3
Molecular Weight
631.07
Canonical SMILES
Fc1ccc(OC(=O)N(C2CC2)[C@@H]2CN(C[C@H]2c2ccc(Cl)cc2)C(=O)C2CCN(CC2)c2ccc(cn2)C(F)(F)F)cc1
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InChI
InChI=1S/C32H31ClF4N4O3/c33-23-4-1-20(2-5-23)27-18-40(19-28(27)41(25-8-9-25)31(43)44-26-10-6-24(34)7-11-26)30(42)21-13-15-39(16-14-21)29-12-3-22(17-38-29)32(35,36)37/h1-7,10-12,17,21,25,27-28H,8-9,13-16,18-19H2/t27-,28+/m0/s1
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InChIKey
WOFGNJHRVWMQJH-WUFINQPMSA-N
Physicochemical Property
logP
6.7673
Rotatable Bonds
6
Heavy Atom Count
44
Polar Areas
65.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
44

"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: 53246152
SID: 124362459
ChEMBL ID
CHEMBL3952617
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: PT01199, Neuromedin-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 57 nM
   TI
   LI
   LO
   TS