4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide

Identification

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Name
4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide
Accession Number
DB02565  (EXPT00611)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 307.388
Monoisotopic: 307.189591681
Chemical Formula
C16H25N3O3
InChI Key
MXWDSZWTBOCWBK-UHFFFAOYSA-N
InChI
InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)
IUPAC Name
N-hydroxy7-{[4-(dimethylamino)phenyl]formamido}heptanimidic acid
SMILES
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(O)=NO

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHistone deacetylase 8Not AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3994
PubChem Substance
46507995
ChemSpider
3856
BindingDB
50082665
ChEBI
125562
ChEMBL
CHEMBL140000
HET
B3N
PDB Entries
1t67 / 3ew8 / 3ezp / 3ezt / 3f06 / 3mz3 / 3mz4 / 3mz6 / 3mz7 / 3q9b
show 9 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.183 mg/mLALOGPS
logP2.04ALOGPS
logP2.5ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)6.89ChemAxon
pKa (Strongest Basic)3.49ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area85.16 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity87.91 m3·mol-1ChemAxon
Polarizability35.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9887
Blood Brain Barrier+0.876
Caco-2 permeable-0.7202
P-glycoprotein substrateSubstrate0.5952
P-glycoprotein inhibitor INon-inhibitor0.7581
P-glycoprotein inhibitor IINon-inhibitor0.6083
Renal organic cation transporterNon-inhibitor0.8522
CYP450 2C9 substrateNon-substrate0.8629
CYP450 2D6 substrateNon-substrate0.79
CYP450 3A4 substrateSubstrate0.5275
CYP450 1A2 substrateNon-inhibitor0.8664
CYP450 2C9 inhibitorNon-inhibitor0.8232
CYP450 2D6 inhibitorNon-inhibitor0.8816
CYP450 2C19 inhibitorNon-inhibitor0.8192
CYP450 3A4 inhibitorNon-inhibitor0.911
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9859
Ames testAMES toxic0.551
CarcinogenicityNon-carcinogens0.5336
BiodegradationNot ready biodegradable0.8537
Rat acute toxicity2.2792 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9566
hERG inhibition (predictor II)Non-inhibitor0.5649
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzamides
Alternative Parents
Benzamides / Dialkylarylamines / Benzoyl derivatives / Aniline and substituted anilines / Secondary carboxylic acid amides / Amino acids and derivatives / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aminobenzamide / Benzamide / Benzoyl / Tertiary aliphatic/aromatic amine / Dialkylarylamine / Aniline or substituted anilines / Amino acid or derivatives / Carboxamide group / Secondary carboxylic acid amide / Tertiary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription factor binding
Specific Function
Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an impo...
Gene Name
HDAC8
Uniprot ID
Q9BY41
Uniprot Name
Histone deacetylase 8
Molecular Weight
41757.29 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:06