General Information of the Compound
Compound ID
CP0494887
Compound Name
US9346786, 23
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Structure
Formula
C32H33ClFN5O3
Molecular Weight
590.099
Canonical SMILES
CC(C)N([C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(cn1)C#N)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C32H33ClFN5O3/c1-21(2)39(32(41)42-27-10-8-26(34)9-11-27)29-20-38(19-28(29)23-4-6-25(33)7-5-23)31(40)24-13-15-37(16-14-24)30-12-3-22(17-35)18-36-30/h3-12,18,21,24,28-29H,13-16,19-20H2,1-2H3/t28-,29+/m0/s1
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InChIKey
MUSZEXSQBSMKGG-URLMMPGGSA-N
Physicochemical Property
logP
5.86618
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
89.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 53245907
SID: 124362209
ChEMBL ID
CHEMBL3928681
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 = 21 nM
   TI
   LI
   LO
   TS