General Information of the Compound
Compound ID
CP0054133
Compound Name
7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c]azepin-1-one
    Show/Hide
Synonyms
2,3,4,5-Tetrahydro-7-hydroxy-1H-benzofuro[2,3-c]azepin-1-one
3-Hydroxy-5,6,7,8-tetrahydro-10-oxa-8-aza-benzo[a]azulen-9-one
521937-07-5
7-Hydroxy-2,3,4,5-tetrahydro-1H-benzofuro[2,3-c]azepin-1-one
7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c]azepin-1-one
7-hydroxy-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-one
AC1LFLHI
BDBM32334
CHEBI:92059
CHEMBL1450770
CID 755673
CID755673
CTK4J5567
EX-A393
KS-00001CWT
MLS000043346
REGID_for_CID_755673
SCHEMBL9904268
SMR000019965
cid-755673
cid_755673
    Show/Hide
Structure
Formula
C12H11NO3
Molecular Weight
217.224
Canonical SMILES
Oc1ccc2oc3c(CCCNC3=O)c2c1
    Show/Hide
InChI
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)
    Show/Hide
InChIKey
AACFPJSJOWQNBN-UHFFFAOYSA-N
Physicochemical Property
logP
1.8144
Rotatable Bonds
0
Heavy Atom Count
16
Polar Areas
62.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
16

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 755673
SID: 16239408
ChEMBL ID
CHEMBL1450770
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 23109.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01096, Serine/threonine-protein kinase D1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 11800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 182 nM
Clinical Information about the Compound
Drug 1 ( CID755673 )
Drug Name CID755673
Indication
Solid tumour/cancer
Investigative
Target(s)
Protein kinase D (PRKD1)
 Target Info 
Inhibitor