(5-(4-(((5-Methylfuran-2-yl)methyl)amino)quinazolin-6-yl)furan-2-yl)methanol
Basic information
- CAS
1285702-20-6- Standard SMILES
Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1- InChIKey
ROCFOIBAEVAOLQ-UHFFFAOYSA-N- Molecular formula
- C19H17N3O3
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.12699141
Overview
[5-[4-[(5-methyl-2-furanyl)methylamino]-6-quinazolinyl]-2-furanyl]methanol is a member of quinazolines.
Names & identifiers
- Preferred name
- (5-(4-(((5-Methylfuran-2-yl)methyl)amino)quinazolin-6-yl)furan-2-yl)methanol
- IUPAC
- [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol
- English name
- ML167
- Molecular formula
- C19H17N3O3
- Molecular weight
- 335.36
Names & synonyms
ML1671285702-20-6(5-(4-(((5-Methylfuran-2-yl)methyl)amino)quinazolin-6-yl)furan-2-yl)methanolML-167MFCD27978379[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol[5-(4-{[(5-METHYLFURAN-2-YL)METHYL]AMINO}QUINAZOLIN-6-YL)FURAN-2-YL]METHANOLCHEMBL1604618BDBM50342913s7509AKOS027422750NCGC00188654-04
Show more names
CS-1892ML167/ML-167CID 44968231NCGC00188654ML167 USP/EP/BPML167 >=98% (HPLC)ML167 (CID 44968231)ML167, 10 mM in DMSOCID44968231NCGC00188654
AC-35934AS-16662[5-[4-[(5-methyl-2-furanyl)methylamino]-6-quinazolinyl]-2-furanyl]methanol(5-(4-((5-methylfuran-2-yl)methylamino)quinazolin-6-yl)furan-2-yl)methanolorb1305187SCHEMBL1675234SCHEMBL29520104CHEBI:93138
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 84.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Boiling point
- 531.8 · 531.8±45.0 °C(Predicted)
- Density
- 1.335 · 1.335±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 10 mg/mL, · DMSO: soluble10mg/mL, clear
- form
- powder
- pka
- 13.84 · 13.84±0.10(Predicted)
- color
- off-white to gray to brown
- Stability
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 3 months.
- InChI
- 1S/C19H17N3O3/c1-12-2-4-14(24-12)9-20-19-16-8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18/h2-8,11,23H,9-10H2,1H3,(H,20,21,22)
- InChIKey
- ROCFOIBAEVAOLQ-UHFFFAOYSA-N
- SMILES
- N(Cc4[o]c(cc4)C)c1ncnc2c1cc(cc2)c3[o]c(cc3)CO
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 46
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
DescriptionML167 (1285702-20-6) is a highly selective cell permeable inhibitor of Cdc2-like kinase 4 (Clk4) – IC50= 136nM. It displays at least 10-fold greater selectivity over the related kinases Clk1(1.52 μM), Clk2(1.65μM), Clk3(>10μM), Dyrk1A(>10μM), and Dyrk1B(4.4 μM).
UsesML167 is a highly selective Cdc2-like kinase 4 (Clk4) inhibitor with IC50 of 136 nM, >10-fold selectivity for closely related kinases Clk1, Clk2, Clk3 and Dyrk1A/1B[1].
Additional notes
DefinitionChEBI: [5-[4-[(5-methyl-2-furanyl)methylamino]-6-quinazolinyl]-2-furanyl]methanol is a member of quinazolines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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