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PF-3758309

CAT: 0607-A3716-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-A3716-10Size:10 mg
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Description
PAK4 inhibitor
CAS Number
898044-15-0
Product Name Alternative
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
Sequence
PF 3758309; PF3758309
Field of Research
Cell Cycle Checkpoint PAK4
Purity
0.9839
Form
A solid
Solubility
≥24.53 mg/mL in DMSO; insoluble in H2O; ≥101.4 mg/mL in EtOH with gentle warming and ultrasonic
Smiles
CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)NC(CN(C)C)C5=CC=CC=C5)SC=C2
Molecular Formula
C25H30N8OS
Molecular Weight
490.62
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

PF-3758309

PF-3758309 is a member of the class of thienopyrimidines that is thieno[3,2-d]pyrimidine substituted by methyl and (5-{[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl}-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)amino groups at positions 2 and 4, respectively. It is a potent inhibitor of PAK4 and inhibits the growth of multiple human tumor xenografts. It has a role as an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an apoptosis inducer. It is a thienopyrimidine, a member of benzenes, a pyrrolopyrazole, a member of ureas, a secondary amino compound and a tertiary amino compound.

CAS Number898044-15-0
PubChem CID25227462
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
Molecular FormulaC25H30N8OS
Molecular Weight490.6
XLogP3.1
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity747
SMILES
CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)N[C@H](CN(C)C)C5=CC=CC=C5)SC=C2
InChI
InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
InChIKey
AYCPARAPKDAOEN-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of PF-3758309
CAS: 898044-15-0
CID: 25227462
Formula: C25H30N8OS
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass490.22632878
Monoisotopic Mass490.22632878
Topological Polar Surface Area130 Ų
Heavy Atom Count35
Formal Charge0
Complexity747
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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