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URMC-099

CAT: 0013-GTR19164236-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19164236-02Size:500 mg
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Description
URMC-099 is a potent, orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3 (MLK3) with IC50 of 14 nM; shows >90% inhibition against 111 kinases in a panel of 442 kinases at 1 uM; URMC-099 likely functions in HIV-1 associated neurocognitive disorders (HAND) preclinical models by inhibiting multiple kinase pathways, including MLK3 and LRRK2 (IC50=11 nM) ; inhibits LPS-induced TNFα release in microglial cells, HIV-1 Tat-induced release of cytokines in human monocytes and up-regulation of phospho-JNK in Tat-injected brains of mice.
CAS Number
1229582-33-5
Product Name Alternative
URMC099
Purity
>98% (HPLC)
Solubility
DMSO: ≥ 33 mg/mL
Smiles
CN1CCN (CC2=CC=C (C3=CN=C (NC=C4C5=CC6=C (NC=C6) C=C5) C4=C3) C=C2) CC1
Molecular Formula
C27H27N5
Molecular Weight
421.5368
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
1H-Pyrrolo[2,3-b]pyridine, 3- (1H-indol-5-yl) -5-[4-[ (4-methyl-1-piperazinyl) methyl]phenyl]-

Chemical Information

Urmc-099

inhibits mixed lineage kinase 3

CAS Number1229582-33-5
PubChem CID54764565
IUPAC Name3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
Molecular FormulaC27H27N5
Molecular Weight421.5
XLogP4.3
Topological Polar Surface Area51
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity611
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(NC=C4C5=CC6=C(C=C5)NC=C6)N=C3
InChI
InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
InChIKey
QKKIWEILHCXECO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Urmc-099
CAS: 1229582-33-5
CID: 54764565
Formula: C27H27N5
MW: 421.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass421.22664588
Monoisotopic Mass421.22664588
Topological Polar Surface Area51 Ų
Heavy Atom Count32
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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