General Information of the Compound
Compound ID
CP0499614
Compound Name
US9346786, 64
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Structure
Formula
C31H33F3N4O5S
Molecular Weight
630.689
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(F)c(F)c1)C(=O)C1CCN(CC1)c1ccc(cn1)S(C)(=O)=O)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C31H33F3N4O5S/c1-3-38(31(40)43-23-7-5-22(32)6-8-23)28-19-37(18-25(28)21-4-10-26(33)27(34)16-21)30(39)20-12-14-36(15-13-20)29-11-9-24(17-35-29)44(2,41)42/h4-11,16-17,20,25,28H,3,12-15,18-19H2,1-2H3/t25-,28+/m0/s1
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InChIKey
ANPWBSCMPPLABL-LBNVMWSVSA-N
Physicochemical Property
logP
4.6343
Rotatable Bonds
7
Heavy Atom Count
44
Polar Areas
100.12
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 53246992
SID: 124363309
ChEMBL ID
CHEMBL3949250
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 = 5 nM
   TI
   LI
   LO
   TS