Cid755673
Basic information
- CAS
521937-07-5- Standard SMILES
O=C1NCCCc2c1oc1ccc(O)cc21- InChIKey
AACFPJSJOWQNBN-UHFFFAOYSA-N- Molecular formula
- C12H11NO3
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.07389321
Overview
7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one is a member of benzofurans.
Names & identifiers
- Preferred name
- Cid755673
- IUPAC
- 7-hydroxy-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-one
- English name
- 2,3,4,5-Tetrahydro-7-hydroxy-1H-benzofuro[2,3-c]azepin-1-one
- Molecular formula
- C12H11NO3
- Molecular weight
- 217.22
Names & synonyms
521937-07-5CID755673DTXSID50353851RefChem:577127DTXCID00304914CID 755673cid-7556737-Hydroxy-2,3,4,5-tetrahydro-1H-benzofuro[2,3-c]azepin-1-oneMLS0000433462,3,4,5-Tetrahydro-7-hydroxy-1H-benzofuro[2,3-c]azepin-1-one7-hydroxy-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-one3-Hydroxy-5,6,7,8-tetrahydro-10-oxa-8-aza-benzo[a]azulen-9-one
Show more names
CS-1277CID755673casPKD Inhibitor, CID755673CID755673, 10 mM in DMSOPKD Inhibitor, CID755673 - CAS 521937-07-5 - Calbiochem
7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c]azepin-1-oneSMR000019965MFCD03828155cid_755673orb1305456SCHEMBL9904268CHEMBL1450770
Database identifiers
- CAS
521937-07-5- PubChem CID
- 755673
- DTXSID
DTXSID50353851- ChEMBL
CHEMBL1450770- ChEBI
CHEBI:92059- EC Number
- 687-186-2
- Nikkaji
- J2.665.335E
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 62.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Melting point
- 244 · 244-247 °C(Solv: isopropanol (67-63-0); isopropanol (67-63-0))
- Boiling point
- 531.8 · 531.8±38.0 °C(Predicted)
- Density
- 1.341 · 1.341±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 15 mg/mL · DMSO: ≥15mg/mL
- pka
- 9 · 9.00±0.20(Predicted)
- form
- powder
- color
- white to tan
- InChI
- 1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-12(15)11(8)16-10/h3-4,6,14H,1-2,5H2,(H,13,15)
- InChIKey
- AACFPJSJOWQNBN-UHFFFAOYSA-N
- SMILES
- Oc1ccc2oc3C(=O)NCCCc3c2c1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
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, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesCID755673 was used to study the role of PKD in dendrite retraction in mouse Purkinje cells.
UsesActs as a potent and selective inhibitor of protein kinase D (PKD1) .
General DescriptionA cell-permeable benzoxoloazepinolone compound that effectively inhibits syntide-2 (Cat. No. 05-23-4910) phosphorylation by all three PKD/PKCμ isoforms 1, 2, & 3 (IC50 = 182, 280, and 227 nM, respectively), while exhibiting ≥30-fold less potency towards Cdk activating kinase, Plk1, CaMKIIα, as well as 44 other kinases, 33 of which are not significantly inhibited even at concentrations as high as 10 μM, including Akt1/2 and PKCα/β/δ/ζ. Shown to block PMA- (Cat. No. 524400) induced PKD1 phosphorylation on Ser742 and Ser916 in LNCaP cells, PMA-induced HCAS5 nuclear export in HeLa cells, as well as other PKD-mediated cellular responses. The mode of inhibition is demonstrated not to be ATP-competitive in nature. Also reported to inhibit MAPKAPK2, GSK-3β, CKIδ, MK5 (PRAK), CDK2, and Erk1 kinase activity at much elevated concentrations (% inhibition by 10 μM inhibitor = 95, 86, 82, 75, 71, and 50, respectively).
Additional notes
DefinitionChEBI: 7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one is a member of benzofurans.
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Compound notes
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