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GS-9901 500mg

CAT: 0628-A12988-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A12988-500Size:500 mg
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CAS Number
1640247-87-5

Chemical Information

Gs-9901

PI3Kdelta Inhibitor GS-9901 is an orally bioavailable, small molecule inhibitor of the delta isoform of phosphoinositide-3 kinase (PI3Kdelta) with potential immunomodulating and antineoplastic activities. Upon oral administration, PI3Kdelta inhibitor GS-9901 selectively binds to the delta isoform of PI3K and inhibits its activity. This inhibits the activation of the PI3Kdelta-mediated signaling pathway and prevents proliferation of PI3Kdelta-overexpressing tumor cells. Unlike other isoforms of PI3K, PI3Kdelta is expressed primarily in certain tumor cell types and plays a key role in tumor cell proliferation, motility and survival. The targeted inhibition of PI3Kdelta is designed to preserve PI3K signaling in normal, non-neoplastic cells and thus reduces toxicity to normal, healthy cells.

CAS Number1640247-87-5
PubChem CID86763204
IUPAC Name2,4-diamino-6-[[(S)-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
Molecular FormulaC22H17ClFN9O
Molecular Weight477.9
XLogP2.8
Topological Polar Surface Area159
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity863
SMILES
C1CC1[C@@H](C2=NC3=C(C=CC(=C3C(=O)N2C4=CN=CC=C4)Cl)F)NC5=NC(=NC(=C5C#N)N)N
InChI
InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1
InChIKey
XDSXYMOZKDUASY-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of Gs-9901
CAS: 1640247-87-5
CID: 86763204
Formula: C22H17ClFN9O
MW: 477.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.9
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass477.1228621
Monoisotopic Mass477.1228621
Topological Polar Surface Area159 Ų
Heavy Atom Count34
Formal Charge0
Complexity863
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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