General Information of the Compound
Compound ID
CP0143995
Compound Name
2,6-dimethoxy-4-[4-methyl-5-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-3-yl]benzamide
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Structure
Formula
C28H34N4O3
Molecular Weight
474.605
Canonical SMILES
COc1cc(cc(OC)c1C(N)=O)-c1cncc(-c2ccc(cc2)N2C[C@H](C)N(C)[C@H](C)C2)c1C
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InChI
InChI=1S/C28H34N4O3/c1-17-15-32(16-18(2)31(17)4)22-9-7-20(8-10-22)23-13-30-14-24(19(23)3)21-11-25(34-5)27(28(29)33)26(12-21)35-6/h7-14,17-18H,15-16H2,1-6H3,(H2,29,33)/t17-,18+
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InChIKey
XCQPASNBVLQPAI-HDICACEKSA-N
Physicochemical Property
logP
4.36892
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
80.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 155544649
ChEMBL ID
CHEMBL4526828
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: PT01129, Activin receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 52 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM
Protein ID: PT01221, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 283 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 52 nM