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Nemiralisib succinate

CAT: 0931-T70858-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70858-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1364799-98-3
Target
Others, PI3K
Related Pathways
Others, PI3K/Akt/mTOR signaling
Bioactivity
Nemiralisib succinate is a potent and selective PI3Kδ inhibitor.
Smiles
OC(=O)CCC(O)=O.CC(C)N1CCN(Cc2cnc(o2)-c2cc(cc3[nH]ncc23)-c2cccc3[nH]ccc23)CC1
Molecular Formula
C56H62N12O6
Molecular Weight
999.19
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nemiralisib Succinate

See also: Nemiralisib (has active moiety).

CAS Number1364799-98-3
PubChem CID124220583
IUPAC Namebutanedioic acid;bis(2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole)
Molecular FormulaC56H62N12O6
Molecular Weight999.2
Topological Polar Surface Area229
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count74
Formal Charge0
Complexity747
SMILES
CC(C)N1CCN(CC1)CC2=CN=C(O2)C3=C4C=NNC4=CC(=C3)C5=C6C=CNC6=CC=C5.CC(C)N1CCN(CC1)CC2=CN=C(O2)C3=C4C=NNC4=CC(=C3)C5=C6C=CNC6=CC=C5.C(CC(=O)O)C(=O)O
InChI
InChI=1S/2C26H28N6O.C4H6O4/c2*1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24;5-3(6)1-2-4(7)8/h2*3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30);1-2H2,(H,5,6)(H,7,8)
InChIKey
MEBXGOVBBDIMBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nemiralisib Succinate
CAS: 1364799-98-3
CID: 124220583
Formula: C56H62N12O6
MW: 999.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight999.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass998.49152774
Monoisotopic Mass998.49152774
Topological Polar Surface Area229 Ų
Heavy Atom Count74
Formal Charge0
Complexity747
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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