General Information of the Compound
Compound ID
CP0218753
Compound Name
N-hydroxy-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanamide
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Structure
Formula
C14H16N6O2
Molecular Weight
300.322
Canonical SMILES
ONC(=O)CCCCn1cc(cn1)-c1ncnc2[nH]ccc12
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InChI
InChI=1S/C14H16N6O2/c21-12(19-22)3-1-2-6-20-8-10(7-18-20)13-11-4-5-15-14(11)17-9-16-13/h4-5,7-9,22H,1-3,6H2,(H,19,21)(H,15,16,17)
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InChIKey
RWIIOYBVKNFELH-UHFFFAOYSA-N
Physicochemical Property
logP
1.4971
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
108.72
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
22

"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: 137641382
ChEMBL ID
CHEMBL4088824
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: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 854 nM
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