General Information of the Compound
Compound ID
CP0085333
Compound Name
Amuvatinib
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Synonyms
850879-09-3
Amuvatinib
Amuvatinib (MP-470)
Amuvatinib (MP-470, HPK 56)
Amuvatinib (USAN/INN)
Amuvatinib [USAN:INN]
Amuvatinib(MP470)
HPK 56
HPK-56
HPK56
MP 470
MP-470
MP470
N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide
N-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-(benzofuro-[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide
N-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide
PubChem22479
SO9S6QZB4R
UNII-SO9S6QZB4R
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Structure
Formula
C23H21N5O3S
Molecular Weight
447.52
Canonical SMILES
S=C(NCc1ccc2OCOc2c1)N1CCN(CC1)c1ncnc2c3ccccc3oc12
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InChI
InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)
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InChIKey
FOFDIMHVKGYHRU-UHFFFAOYSA-N
CAS
850879-09-3
Physicochemical Property
logP
3.3014
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
75.89
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 11282283
SID: 16369229
ChEMBL ID
CHEMBL2103851
DrugBank ID
DB12742
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: PT00888, Mast/stem cell growth factor receptor Kit
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000950 GIST882
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 1600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 31257 nM
Protein ID: PT01092, Platelet-derived growth factor receptor alpha
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000207 MIA PaCa-2
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000206 PANC-1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 3000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 27163 nM
Clinical Information about the Compound
Drug 1 ( MP470 )
Drug Name MP470
Company SuperGen
Indication
Solid tumour/cancer
Phase 2
Target(s)
Platelet-derived growth factor receptor alpha (PDGFRA)
 Target Info 
Modulator
Tyrosine-protein kinase Kit (KIT)
 Target Info 
Modulator