General Information of the Compound
Compound ID
CP0410452
Compound Name
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridin-3-yl]-N,2-dimethylpropanamide
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Structure
Formula
C31H33F7N4O3S
Molecular Weight
674.683
Canonical SMILES
C[C@H]1CN(CCN1S(C)(=O)=O)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C
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InChI
InChI=1S/C31H33F7N4O3S/c1-18-11-23(32)7-8-24(18)25-15-27(41-9-10-42(19(2)17-41)46(6,44)45)39-16-26(25)40(5)28(43)29(3,4)20-12-21(30(33,34)35)14-22(13-20)31(36,37)38/h7-8,11-16,19H,9-10,17H2,1-6H3/t19-/m0/s1
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InChIKey
KIWPQCODGUAEAZ-IBGZPJMESA-N
Physicochemical Property
logP
6.64442
Rotatable Bonds
6
Heavy Atom Count
46
Polar Areas
73.82
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
46

"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: 44241723
SID: 85262059
ChEMBL ID
CHEMBL2203704
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)  8
1
Kd = 16.22 nM
   TI
   LI
   LO
   TS
2
Kd = 47.86 nM
   TI
   LI
   LO
   TS
3
Ki = 0.2 nM
   TI
   LI
   LO
   TS
4
Ki = 1.7 nM
   TI
   LI
   LO
   TS
5
Ki = 1.8 nM
   TI
   LI
   LO
   TS
6
Ki = 5.1 nM
   TI
   LI
   LO
   TS
7
Ki = 19.7 nM
   TI
   LI
   LO
   TS
8
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 0.3 nM
   TI
   LI
   LO
   TS
2
Ki = 0.5 nM
   TI
   LI
   LO
   TS