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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:46742 - Nutlin-3
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ChEBI Ontology
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ChEBI Name
Nutlin-3
ChEBI ID
CHEBI:46742
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C30H30Cl2N4O4
Net Charge
0
Average Mass
581.48916
Monoisotopic Mass
580.16441
InChI
InChI=1S/C30H30Cl2N4O4/c1-
18(2)
40-
25-
16-
23(39-
3)
12-
13-
24(25)
29-
34-
27(19-
4-
8-
21(31)
9-
5-
19)
28(20-
6-
10-
22(32)
11-
7-
20)
36(29)
30(38)
35-
15-
14-
33-
26(37)
17-
35/h4-
13,16,18,27-
28H,14-
15,17H2,1-
3H3,(H,33,37)
/t27-
,28+/m1/s1
InChIKey
BDUHCSBCVGXTJM-IZLXSDGUSA-N
SMILES
COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Roles Classification
Biological Role
(s):
anticoronaviral agent
Any antiviral agent which inhibits the activity of coronaviruses.
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
(via
Nutlin
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
Nutlin-3 (
CHEBI:46742
)
has role
anticoronaviral agent (
CHEBI:149553
)
Nutlin-3 (
CHEBI:46742
)
is a
Nutlin (
CHEBI:46741
)
Nutlin-3 (
CHEBI:46742
)
is a
piperazinone (
CHEBI:46846
)
IUPAC Name
rel
-
4-
{[(4
R
,5
S
)-
4,5-
bis(4-
chlorophenyl)-
2-
{2-
[(propan-
2-
yl)oxy]-
4-
methoxyphenyl}-
4,5-
dihydro-
1
H
-
imidazol-
1-
yl]carbonyl}piperazin-
2-
one
Synonyms
Sources
cis
-
4-
{[4,5-
bis(4-
chlorophenyl)-
2-
(2-
isopropoxy-
4-
methoxyphenyl)-
4,5-
dihydroimidazol-
1-
yl]carbonyl}piperazin-
2-
one
ChEBI
nutlin 3
ChEBI
Registry Numbers
Types
Sources
10243211
Beilstein Registry Number
Beilstein
548472-68-0
CAS Registry Number
ChemIDplus
Last Modified
23 April 2020
General Comment
2007-10-01
Relative stereochemistry. The structure, SMILES and InChI shown are those for the isomer with 4
R
,5
S
absolute stereochemistry.