General Information of the Compound
Compound ID
CP0484445
Compound Name
US9346786, 92
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Structure
Formula
C31H34ClF4N3O4
Molecular Weight
624.075
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)C(=O)C1(CCC1)C(F)(F)F)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C31H34ClF4N3O4/c1-2-39(29(42)43-24-10-8-23(33)9-11-24)26-19-38(18-25(26)20-4-6-22(32)7-5-20)27(40)21-12-16-37(17-13-21)28(41)30(14-3-15-30)31(34,35)36/h4-11,21,25-26H,2-3,12-19H2,1H3/t25-,26+/m0/s1
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InChIKey
GELVYYXZRNDNHX-IZZNHLLZSA-N
Physicochemical Property
logP
6.2656
Rotatable Bonds
6
Heavy Atom Count
43
Polar Areas
70.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
43

"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: 58312671
ChEMBL ID
CHEMBL4112847
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 = 6.6 nM
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   LI
   LO
   TS