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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:138512 - BPDZ 711
Main
ChEBI Ontology
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ChEBI Name
BPDZ 711
ChEBI ID
CHEBI:138512
Definition
A member of the class of chromanes that acts as an inhibitor of histone deacetylase class III and exhibits anti-cancer properties.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Ceri
Supplier Information
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Molfile
XML
SDF
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Formula
C24H28N4O4
Net Charge
0
Average Mass
436.504
Monoisotopic Mass
436.21106
InChI
InChI=1S/C24H28N4O4/c1-
23(2,3)
32-
22(30)
27-
17-
9-
10-
20-
18(12-
17)
19(13-
24(4,5)
31-
20)
28-
21(29)
26-
16-
8-
6-
7-
15(11-
16)
14-
25/h6-
12,19H,13H2,1-
5H3,(H,27,30)
(H2,26,28,29)
InChIKey
CJYMCBSCMOLHIE-UHFFFAOYSA-N
SMILES
C=1C=C(C=C(C1)NC(=O)NC2CC(OC=3C2=CC(=CC3)NC(OC(C)(C)C)=O)(C)C)C#N
Roles Classification
Biological Role
(s):
EC 3.5.1.98 (histone deacetylase) inhibitor
An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the function of histone deacetylase (EC 3.5.1.98).
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
BPDZ 711 (
CHEBI:138512
)
has role
antineoplastic agent (
CHEBI:35610
)
BPDZ 711 (
CHEBI:138512
)
has role
EC 3.5.1.98 (histone deacetylase) inhibitor (
CHEBI:61115
)
BPDZ 711 (
CHEBI:138512
)
is a
carbamate ester (
CHEBI:23003
)
BPDZ 711 (
CHEBI:138512
)
is a
chromanes (
CHEBI:23230
)
BPDZ 711 (
CHEBI:138512
)
is a
nitrile (
CHEBI:18379
)
BPDZ 711 (
CHEBI:138512
)
is a
phenylureas (
CHEBI:134043
)
IUPAC Name
tert
-
butyl (4-
{[(3-
cyanophenyl)carbamoyl]amino}-
2,2-
dimethyl-
3,4-
dihydro-
2
H
-
1-
benzopyran-
6-
yl)carbamate
Synonyms
Sources
BPDZ-711
ChEBI
BPDZ711
ChEBI
N
-
3-
cyanophenyl-
N
'-
(6-
tert
-
butoxycarbonylamino-
3,4-
dihydro-
2,2-
dimethyl-
2
H
-
1-
benzopyran-
4-
yl)urea
SUBMITTER
tert
-
butyl
N
-
[4-
[(3-
cyanophenyl)carbamoylamino]-
2,2-
dimethyl-
3,4-
dihydrochromen-
6-
yl]carbamate
ChEBI
Manual Xref
Database
60141294
PubChem
View more database links
Registry Number
Type
Source
22763649
Reaxys Registry Number
Reaxys
Citations
Types
Sources
27267004
PubMed citation
Europe PMC
28475330
PubMed citation
SUBMITTER
Last Modified
10 October 2017