General Information of the Compound
Compound ID
CP0484439
Compound Name
US9346786, 41
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Structure
Formula
C30H30Cl2F2N4O3
Molecular Weight
603.497
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(Cl)cn1)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C30H30Cl2F2N4O3/c1-2-38(30(40)41-23-7-5-22(33)6-8-23)27-18-37(17-24(27)20-3-9-25(32)26(34)15-20)29(39)19-11-13-36(14-12-19)28-10-4-21(31)16-35-28/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1
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InChIKey
ZZRZEADTRZZNAZ-RPLLCQBOSA-N
Physicochemical Property
logP
6.3985
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
65.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 53246388
SID: 124362694
ChEMBL ID
CHEMBL3982917
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 = 0.6 nM
   TI
   LI
   LO
   TS