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TOPK inhibitor-1

CAT: 0013-GTR19154131-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154131-01Size:10 mg
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Description
Novel PDZ binding kinase (PBK) inhibitor.
CAS Number
1338540-81-0
Field of Research
Cancer Biology; Pharmacology & Drug Discovery
Purity
>98%
Smiles
S1C=CC2=C1C (NC1=CC=C (C (C3C=CC (=CC=3) [C@@H] (C) CN (C) C) =C21) O) =O
Molecular Formula
C22H22N2O2S
Molecular Weight
378.487284183502
Notes
For research use only.

Chemical Information

(R)-9-(4-(1-(dimethylamino)propan-2-yl)phenyl)-8-hydroxythieno(2,3-c)quinolin-4(5H)-one
CAS Number1338540-81-0
PubChem CID67449676
IUPAC Name9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
Molecular FormulaC22H22N2O2S
Molecular Weight378.5
XLogP4.4
Topological Polar Surface Area80.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity534
SMILES
C[C@@H](CN(C)C)C1=CC=C(C=C1)C2=C(C=CC3=C2C4=C(C(=O)N3)SC=C4)O
InChI
InChI=1S/C22H22N2O2S/c1-13(12-24(2)3)14-4-6-15(7-5-14)19-18(25)9-8-17-20(19)16-10-11-27-21(16)22(26)23-17/h4-11,13,25H,12H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKey
WGYWHJPQFQGLOQ-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of (R)-9-(4-(1-(dimethylamino)propan-2-yl)phenyl)-8-hydroxythieno(2,3-c)quinolin-4(5H)-one
CAS: 1338540-81-0
CID: 67449676
Formula: C22H22N2O2S
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass378.14019912
Monoisotopic Mass378.14019912
Topological Polar Surface Area80.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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