General Information of the Compound
Compound ID
CP0489627
Compound Name
US9346786, 11
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Structure
Formula
C30H30ClFN6O3
Molecular Weight
577.06
Canonical SMILES
CCN([C@H]1CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1cnc(cn1)C#N)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C30H30ClFN6O3/c1-2-38(30(40)41-25-9-7-23(32)8-10-25)27-19-37(18-26(27)20-3-5-22(31)6-4-20)29(39)21-11-13-36(14-12-21)28-17-34-24(15-33)16-35-28/h3-10,16-17,21,26-27H,2,11-14,18-19H2,1H3/t26-,27+/m1/s1
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InChIKey
FLFZTCZWZQUVRP-SXOMAYOGSA-N
Physicochemical Property
logP
4.87268
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
102.66
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
41

"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: 53247477
SID: 124363808
ChEMBL ID
CHEMBL4108131
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 = 36 nM
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   LI
   LO
   TS