General Information of the Compound
Compound ID
CP0166540
Compound Name
N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide
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Synonyms
2-Pyridineacetamide, 5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-n-(phenylmethyl)-
4V9848RS5G
897016-82-9
AKOS027276392
BCP02845
BCP9000828
BDBM50303801
CHEMBL571546
CS-0248
DTXSID30237862
EX-A2434
GTPL7957
HMS3656J15
HUNGUWOZPQBXGX-UHFFFAOYSA-N
KX 01
KX 2
KX-01
KX-2-391
KX-2391
KX01
KX2-391
KX2-391 (KX01)
KX2391
MLS006011272
MolPort-023-293-512
N-benzyl-2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetamide
NCGC00346644-01
NCGC00346644-05
SB16619
SCHEMBL153779
Tirbanibulin
UNII-4V9848RS5G
ZINC43152787
s2700
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Structure
Formula
C26H29N3O3
Molecular Weight
431.536
Canonical SMILES
O=C(Cc1ccc(cn1)-c1ccc(OCCN2CCOCC2)cc1)NCc1ccccc1
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InChI
InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)
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InChIKey
HUNGUWOZPQBXGX-UHFFFAOYSA-N
CAS
897016-82-9
Physicochemical Property
logP
3.3185
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
63.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 23635314
SID: 46498254
ChEMBL ID
CHEMBL571546
DrugBank ID
DB06137
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: PT00879, Proto-oncogene tyrosine-protein kinase Src
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  3
1
GI50 = 20 nM
   TI
   LI
   LO
   TS
2
IC50 = 6.5 nM
   TI
   LI
   LO
   TS
3
IC50 = 13 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM
2 IC50 = 67000 nM
3 IC50 > 20000 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
GI50 = 10 nM
   TI
   LI
   LO
   TS
CL000007 HT-29 Homo sapiens (Human)  2
1
GI50 = 25 nM
   TI
   LI
   LO
   TS
2
IC50 = 5 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
GI50 = 9 nM
   TI
   LI
   LO
   TS
CL000145 NCI-H460 Homo sapiens (Human)  1
1
GI50 = 51 nM
   TI
   LI
   LO
   TS
CL000434 KG-1 Homo sapiens (Human)  1
1
GI50 = 16 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Tirbanibulin )
Drug Name Tirbanibulin
Company Kinex Pharmaceuticals
Indication
Actinic keratosis
Approved
Prostate cancer
Phase 2