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URMC-099 structure
URMC-099 structure

URMC-099

Iupac Name:3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CAS No.: 1229582-33-5
Molecular Weight:421.548
Modify Date.: 2022-11-11 06:37
1. Names and Identifiers
1.1 Name
URMC-099
1.2 Synonyms

1H-?Pyrrolo[2,?3-?b]?pyridine, 3-?(1H-?indol-?5-?yl)?-?5-?[4-?[(4-?methyl-?1-?piperazinyl)?methyl]?phenyl]?- 1H-Pyrrolo[2,3-b]pyridine, 3-(1H-indol-5-yl)-5-[4-[(4-methyl-1-piperazinyl)methyl]phenyl]- 3-(1H-indol-5-yl)-5-[4-[(4-methyl-1-piperazinyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine 3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine 3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine URMC-099 3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine URMC-099 3-(1H-Indol-5-yl)-5-{4-[(4-methyl-1-piperazinyl)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridine CS-1776 PEPOSERTIB, MSC2490484A RMC099 URMC 099

1.3 CAS No.
1229582-33-5
1.4 CID
54764565
1.5 Molecular Formula
C27H27N5 (isomer)
1.6 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)
1.7 InChkey
QKKIWEILHCXECO-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(NC=C4C5=CC6=C(C=C5)NC=C6)N=C3
1.9 Isomers Smiles
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(NC=C4C5=CC6=C(C=C5)NC=C6)N=C3
2. Properties
2.1 Density
1.256±0.06 g/cm3(Predicted)
2.1 Refractive index
1.711
2.1 Precise Quality
421.226654
2.1 PSA
50.95000
2.1 logP
3.85
2.1 Solubility
Very 微溶 (0.12 g/L) (25 oC),
2.2 pKa
13.49±0.40(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Other Information
4.0 Target
Value
4.1 Abl1 (Cell-free assay)
6.5 nM
4.2 VEGFR1/FLT1 (Cell-free assay)
39 nM
4.3 Uses
URMC-099 is an orally bioavailable MLK3 inhibitor used in the treatment of Parkinson’s disease and HIV-1 associated neurocognitive disorders.
5. Computational chemical data
  • Molecular Weight: 421.548g/mol
  • Molecular Formula: C27H27N5
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.3
  • Exact Mass: 421.22664588
  • Monoisotopic Mass: 421.22664588
  • Complexity: 611
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 51
  • Heavy Atom Count: 32
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7gAAAAAAAAAAAAAAAAAAAAWLAAAA8eIEAAAAAAFgB/gAAHAAQAAAADAjBHwQ/8P/JkACgAzZnZACCgCmxAqAJ2aA4ZJiIaOLAmZGUIAhokALIyCcQgMAOyAACAAACAACQAAQAAAQAAAAAAAAAAA==
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7. Realated Product Infomation