General Information of the Compound
Compound ID
CP0398549
Compound Name
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
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Structure
Formula
C32H37N7O3S
Molecular Weight
599.761
Canonical SMILES
CCN1CCN(CC1)C(=O)CCc1ccc2c(c1)sc1nc(cn21)-c1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
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InChI
InChI=1S/C32H37N7O3S/c1-5-37-14-16-38(17-15-37)29(40)13-7-21-6-12-25-26(18-21)43-31-34-24(20-39(25)31)22-8-10-23(11-9-22)33-30(41)35-28-19-27(42-36-28)32(2,3)4/h6,8-12,18-20H,5,7,13-17H2,1-4H3,(H2,33,35,36,41)
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InChIKey
JLRYCVLRKWBMOL-UHFFFAOYSA-N
Physicochemical Property
logP
6.2422
Rotatable Bonds
7
Heavy Atom Count
43
Polar Areas
108.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 44598717
SID: 87331222
ChEMBL ID
CHEMBL574576
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: PT01204, Receptor-type tyrosine-protein kinase FLT3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd = 2 nM
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   LI
   LO
   TS