General Information of the Compound
Compound ID
CP0446448
Compound Name
(E)-N-(3,4-Difluoro-benzyl)-N-{2-[(2-dimethylamino-ethyl)-methyl-amino]-4-methyl-quinolin-6-yl}-3-(4-trifluoromethoxy-phenyl)-acrylamide
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Structure
Formula
C32H31F5N4O2
Molecular Weight
598.616
Canonical SMILES
CN(C)CCN(C)c1cc(C)c2cc(ccc2n1)N(Cc1ccc(F)c(F)c1)C(=O)\C=C\c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C32H31F5N4O2/c1-21-17-30(40(4)16-15-39(2)3)38-29-13-9-24(19-26(21)29)41(20-23-7-12-27(33)28(34)18-23)31(42)14-8-22-5-10-25(11-6-22)43-32(35,36)37/h5-14,17-19H,15-16,20H2,1-4H3/b14-8+
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InChIKey
UBJZWMCHUBXPJC-RIYZIHGNSA-N
Physicochemical Property
logP
6.96442
Rotatable Bonds
10
Heavy Atom Count
43
Polar Areas
48.91
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 11599681
SID: 16702256
ChEMBL ID
CHEMBL194484
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
IC50 = 5360 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS