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BAY-985

CAT: 0931-T10477-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T10477-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2409479-29-2
Target
IκB/IKK
Related Pathways
NF-κB
Purity
0.9962
Bioactivity
BAY-985 is a potent, selective, and orally active ATP-competitive dual inhibitor of TBK1 and IKKε (IC50s: 2/30 and 2 nM for TBK1 (low/high ATP) and IKKε) with antitumor efficacy.
Smiles
C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N(C)C)c1
Molecular Formula
C27H30F3N9O
Molecular Weight
553.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bay-985
CAS Number2409479-29-2
PubChem CID145925685
IUPAC Name1-[4-[(1R)-1-[2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
Molecular FormulaC27H30F3N9O
Molecular Weight553.6
XLogP3.6
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity841
SMILES
C[C@H](C1=CC(=NC=C1)NC2=NC3=C(N2)C=C(C=C3)C4=CC(=NC=N4)N(C)C)N5CCN(CC5)C(=O)CC(F)(F)F
InChI
InChI=1S/C27H30F3N9O/c1-17(38-8-10-39(11-9-38)25(40)15-27(28,29)30)18-6-7-31-23(13-18)36-26-34-20-5-4-19(12-22(20)35-26)21-14-24(37(2)3)33-16-32-21/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H2,31,34,35,36)/t17-/m1/s1
InChIKey
HZRJHVDNTDBTOZ-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of Bay-985
CAS: 2409479-29-2
CID: 145925685
Formula: C27H30F3N9O
MW: 553.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.6
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass553.25254110
Monoisotopic Mass553.25254110
Topological Polar Surface Area106 Ų
Heavy Atom Count40
Formal Charge0
Complexity841
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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