General Information of the Compound
Compound ID
CP0565483
Compound Name
US9346786, 90
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Structure
Formula
C30H33ClF3N3O4
Molecular Weight
592.058
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)C(=O)C1CC(F)(F)C1)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C30H33ClF3N3O4/c1-2-37(29(40)41-24-9-7-23(32)8-10-24)26-18-36(17-25(26)19-3-5-22(31)6-4-19)27(38)20-11-13-35(14-12-20)28(39)21-15-30(33,34)16-21/h3-10,20-21,25-26H,2,11-18H2,1H3/t25-,26+/m0/s1
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InChIKey
CRDSCASYQLZDRJ-IZZNHLLZSA-N
Physicochemical Property
logP
5.5783
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
70.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 58312632
ChEMBL ID
CHEMBL3975174
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 = 2.4 nM
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   LI
   LO
   TS