General Information of the Compound
Compound ID
CP0378420
Compound Name
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
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Synonyms
1097917-15-1
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
2229AH
AOB6601
ASP 3026
ASP-3026
ASP3026
BCP06436
C29H40N8O3S
CHEMBL3545360
DTXSID90149038
EX-A140
GTPL7740
HP4L6MXF10
MGGBYMDAPCCKCT-UHFFFAOYSA-N
MLS006011176
MolPort-028-720-342
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine
QCR-144
SCHEMBL2827739
UNII-HP4L6MXF10
ZINC68120928
s8054
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Structure
Formula
C29H40N8O3S
Molecular Weight
580.759
Canonical SMILES
COc1cc(ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
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InChI
InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
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InChIKey
MGGBYMDAPCCKCT-UHFFFAOYSA-N
CAS
1097917-15-1
Physicochemical Property
logP
3.7657
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
115.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
11
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: 25134326
SID: 56459493
ChEMBL ID
CHEMBL3545360
DrugBank ID
DB12729
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: PT00922, Epidermal growth factor receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3
 Cell Line Info 
Mus musculus (Mouse)  1
1
GI50 = 1508 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ASP3026 )
Drug Name ASP3026
Company Astellas Pharma
Indication
Diffuse large B-cell lymphoma
Phase 1
Target(s)
ALK tyrosine kinase receptor (ALK)
 Target Info 
Modulator