Basic information
- CAS
477845-12-8- Standard SMILES
Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1- InChIKey
AQVFETGXIRKVAQ-UHFFFAOYSA-N- Molecular formula
- C17H11ClN4O
- Average molar mass
- 322.7 g/mol
- Monoisotopic mass
- 322.06213865
Names & identifiers
- Preferred name
- 4-[3-(4-Chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
- IUPAC
- 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
- English name
- 4-[3-(4-Chlorophenyl)-2,1-benzisoxazol-5-yl]-2-pyrimidinamine
- Molecular formula
- C17H11ClN4O
- Molecular weight
- 322.75
Names & synonyms
4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine4-(3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl)pyrimidin-2-amineRefChem:512964PIM-1 INHIBITOR 2477845-12-8PIM1-IN-24-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-aminePIM 1 Inhibitor 2Pim1 inhibitor 2QJ8ZMA6BSLUNII-QJ8ZMA6BSLbenzisoxazole-pyrimidine, 2
Show more names
PIM-1 InhibitorPIM1 Kinase Inhibitor IVPIM1 Inhibitor 2,PIM 1 Inhibitor 24-(3-(4-chlorophenyl)benzo[c]isoxazol-5-yl)pyrimidin-2-amine2-Pyrimidinamine, 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]-
HMS3229J19HMS3414A13AKOS005074822HY-1086054-[3-(4-Chlorophenyl)-2,1-benzisoxazol-5-yl]-2-pyrimidinamineCS-002929810H-9444-(3-(4-Chlorophenyl)-2,1-benzisoxazol-5-yl)-2-pyrimidinamine
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 404
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 627.1 · 627.1±65.0 °C(Predicted)
- Density
- 1.398 · 1.398±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C · Store at +4°C
- solubility
- 75 mM · Soluble to 75 mM in DMSO
- form
- Yellow solid
- pka
- 2.98 · 2.98±0.10(Predicted)
- color
- Light yellow to yellow
- FDA UNII
- 8 ZMA6BSL · QJ8ZMA6BSL
Chemistry & industry
Applications
UsesPim-1 is a serine/threonine kinase that targets proteins involved in cell survival and proliferation and has roles in tumorigenesis. Pim-1 inhibitor 2 is a potent Pim-1 inhibitor (Ki = 91 nM) that targets the ATP-binding kinase hinge region.[Cayman Chemical]
UsesPim-1 Inhibitor 2 acts as a serione/threonine kinase targeting proteins involved in cell proliferation and survical. Potential anti-tumor agent.
Suppliers23 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
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安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
Related reactions
1 records
Compound notes
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