General Information of the Compound
Compound ID
CP0499609
Compound Name
US9346786, 25
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Structure
Formula
C32H33ClF4N4O3
Molecular Weight
633.086
Canonical SMILES
CC(C)N([C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C32H33ClF4N4O3/c1-20(2)41(31(43)44-26-10-8-25(34)9-11-26)28-19-40(18-27(28)21-3-6-24(33)7-4-21)30(42)22-13-15-39(16-14-22)29-12-5-23(17-38-29)32(35,36)37/h3-12,17,20,22,27-28H,13-16,18-19H2,1-2H3/t27-,28+/m0/s1
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InChIKey
SXTXHSSAVPAVJK-WUFINQPMSA-N
Physicochemical Property
logP
7.0133
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: 53245909
SID: 124362211
ChEMBL ID
CHEMBL3923464
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 = 112 nM
   TI
   LI
   LO
   TS