Basic information
- Standard SMILES
O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12- InChIKey
ZKZXNDJNWUTGDK-NSCUHMNNSA-N- Molecular formula
- C20H20BrN3O2S
- Average molar mass
- 446.4 g/mol
- Monoisotopic mass
- 445.04595998
Overview
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N1-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It is a protein kinase A inhibitor. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is a member of isoquinolines, a sulfonamide, a member of bromobenzenes, a secondary amino compound and an olefinic compound. It is a conjugate base of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).
Names & identifiers
- Preferred name
- protein kinase inhibitor H89
- IUPAC
- N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
Names & synonyms
Show more names
Database identifiers
- CAS
127243-85-0- PubChem CID
- 449241
- DTXSID
DTXSID801022528- ChEMBL
CHEMBL104264- ChEBI
CHEBI:47495- UNII
- M876330O56
- EC Number
- 675-767-3
- Nikkaji
- J487.059J、J749.446G
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 79.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 570
Experimental & physicochemical properties
Safety & regulation
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
Related reactions
No reaction records under the current filter.
Linked notes
Loading…