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==
6. Recommended Suppliers
-
- Products:API,Pharmaceutical intermediates, food additives, plant extracts,cosmetics,fine chemicals,reagents
- Tel:+86-571-88216897
URMC-099
- Purity:99%Packing: 200kg/bag FOB
- Price: 1 USD/gram
- Time: 2022/04/24
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7. Realated Product Infomation
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