General Information of the Compound
Compound ID
CP0016407
Compound Name
(Z)-Hymenialdisine
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Synonyms
(4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
(Z)-Hymenialdisine
10Z-Hymenialdisine
4-(2-Amino-4-oxo-2-imidazolidin-5-ylidene)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
4-(2-Amino-5-oxo-3,5-dihydro-imidazol-4-ylidene)-2-bromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
82005-12-7
95569-43-0
AC1MHZEP
BDBM7491
CHEMBL361708
Hymenialdisine
Hymenialdisine, 1
MolPort-006-394-608
NSC607173
SCHEMBL15426167
SCHEMBL155899
STO156
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Structure
Formula
C11H10BrN5O2
Molecular Weight
324.138
Canonical SMILES
NC1=NC(=O)\C(N1)=C1/CCNC(=O)c2[nH]c(Br)cc12
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InChI
InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4-
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InChIKey
ATBAETXFFCOZOY-DAXSKMNVSA-N
CAS
95569-43-0
Physicochemical Property
logP
0.0663
Rotatable Bonds
0
Heavy Atom Count
19
Polar Areas
112.37
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
19

"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).

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PubChem ID
CID: 135413546
SID: 14850668
ChEMBL ID
CHEMBL361708
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: PT00962, Glycogen synthase kinase-3 beta
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM
Clinical Information about the Compound
Drug 1 ( 10Z-Hymenialdisine )
Drug Name 10Z-Hymenialdisine
Target(s)
Cyclin-dependent kinase 2 (CDK2)
 Target Info 
Inhibitor
Cyclin-dependent kinase 5 (CDK5)
 Target Info 
Inhibitor
Cyclin-dependent kinase 1 (CDK1)
 Target Info 
Binder