Basic information
- CAS
150651-39-1- Standard SMILES
Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1- InChIKey
FNESYDFRCQEEKA-UHFFFAOYSA-N- Molecular formula
- C20H13N5
- Average molar mass
- 323.3 g/mol
- Monoisotopic mass
- 323.11709544
Overview
IFSP1 is a member of the class of pyridobenzimidazoles that is pyrido[1,2-a]benzimidazole substituted by amino, cyano, 4-methylphenyl, and cyano groups at positions 1, 2, 3 and 4, respectively. It is a potent inhibitor of ferroptosis suppressor protein 1 (FSP1) with EC50 of 103 nM. It induces ferroptosis in GPX4 knockout cells that overexpress FSP1. It has a role as a ferroptosis inducer, a ferroptosis suppressor protein 1 inhibitor and an antineoplastic agent. It is a pyridobenzimidazole, a nitrile, a member of toluenes, an aromatic amine and a primary amino compound.
Names & identifiers
- Preferred name
- 13-Amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
- IUPAC
- 1-amino-3-(4-methylphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
- English name
- 1-amino-3-(4-methylphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
- Molecular formula
- C20H13N5
- Molecular weight
- 323.35
Names & synonyms
13-Amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile13-amino-11-(4-methylphenyl)-1,8-diazatricyclo(7.4.0.0,2,7)trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrileRefChem:437385851-482-1iFSP1150651-39-11-Amino-3-p-tolyl-benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile1-amino-3-(4-methylphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrileMLS000578038MFCD01572665Oprea1_094186SCHEMBL16941529
Show more names
iFSP1 ，S9663iFSP1, 10 mM in DMSOPyrido[1,2-a]benzimidazole-2,4-dicarbonitrile, 1-amino-3-(4-methylphenyl)-1-amino-3-(paramethylphenyl)benzenebenzo[4，5]imidazolebenzo[1，2-a]pyridine-2，4-dimethylnitrileSW620,Gpx4-knockout,FSP1,Ferroptosis,cancer,FSP1-knockout,iFSP1,iFSP-1,iFSP 1,cell,U-373,A549,RSL3,NCl-H1437,inhibit,Inhibitor
1-amino-3-(p-tolyl)benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrileSTK759754SMR000187223HY-136057EN300-028541-Amino-3-(4-methylphenyl)-pyrido[1,2-a]benzimidazole-2,4-dicarbonitrileAB00097494-011-amino-3-(p-tolyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 90.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 592
Physicochemical properties
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 30 · DMSO:30.0(Max Conc. mg/mL);92.78(Max Conc. mM)
- form
- A crystalline solid
- pka
- 2.9 · 2.90±0.50(Predicted)
- color
- Light yellow to yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 332 · H332-H302-H335-H315-H319-H312
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H332-H302-H335-H315-H319-H312
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Chemistry & industry
Suppliers46 total
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
InvivoChem中国13549236410 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Wuhan Jingkang en Biomedical Technology Co., Ltd+86-0086-13720134139 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
上海楼岚生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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