General Information of the Compound
Compound ID
CP0465667
Compound Name
(E)-N-hydroxy-3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]prop-2-enamide
    Show/Hide
Structure
Formula
C24H22N4O4
Molecular Weight
430.464
Canonical SMILES
CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(\C=C\C(=O)NO)cc2)C1=O
    Show/Hide
InChI
InChI=1S/C24H22N4O4/c1-26-23(30)18-13-27(24(26)31)14-20-22(18)17-4-2-3-5-19(17)28(20)12-16-8-6-15(7-9-16)10-11-21(29)25-32/h2-11,18,32H,12-14H2,1H3,(H,25,29)/b11-10+
    Show/Hide
InChIKey
USYSIRQEIVMRRQ-ZHACJKMWSA-N
Physicochemical Property
logP
2.6994
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
94.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 118884592
ChEMBL ID
CHEMBL4065219
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: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 4.15 nM
   TI
   LI
   LO
   TS