General Information of the Compound
Compound ID
CP0381321
Compound Name
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethylpropanamide
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Structure
Formula
C30H30F7N3O2
Molecular Weight
597.575
Canonical SMILES
CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC[C@H]1CO
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InChI
InChI=1S/C30H30F7N3O2/c1-17-10-21(31)7-8-23(17)24-14-26(40-9-5-6-22(40)16-41)38-15-25(24)39(4)27(42)28(2,3)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h7-8,10-15,22,41H,5-6,9,16H2,1-4H3/t22-/m0/s1
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InChIKey
YUERFHADRHAZBK-QFIPXVFZSA-N
Physicochemical Property
logP
7.13542
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
56.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
42

"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: 71457524
ChEMBL ID
CHEMBL2203705
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)  2
1
Ki = 0.6 nM
   TI
   LI
   LO
   TS
2
Ki = 1.5 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)  3
1
Kd = 39.81 nM
   TI
   LI
   LO
   TS
2
Ki = 1.4 nM
   TI
   LI
   LO
   TS
3
Ki = 2.8 nM
   TI
   LI
   LO
   TS