NAV

4-(Dimethylamino)benzoic acid

Identification

Generic Name
4-(Dimethylamino)benzoic acid
DrugBank Accession Number
DB08748
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 165.1891
Monoisotopic: 165.078978601
Chemical Formula
C9H11NO2
Synonyms
  • N,N-Dimethyl-4-aminobenzoic acid
  • N,N-Dimethyl-p-aminobenzoic acid
  • p-Dimethylamino benzoic acid
  • p-N,N-(Dimethylamino)benzoic acid
External IDs
  • NSC-16596
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UReplicase polyprotein 1abNot AvailableSARS-CoV
UOrf1a polyproteinNot AvailableSARS-CoV
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzoic acids
Alternative Parents
Benzoic acids / Dialkylarylamines / Benzoyl derivatives / Aniline and substituted anilines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds / Organic oxides
show 1 more
Substituents
Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
D1MA908EV0
CAS number
619-84-1
InChI Key
YDIYEOMDOWUDTJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
IUPAC Name
4-(dimethylamino)benzoic acid
SMILES
CN(C)C1=CC=C(C=C1)C(O)=O

References

General References
Not Available
PubChem Compound
12092
PubChem Substance
99445219
ChemSpider
11595
ChEMBL
CHEMBL112322
ZINC
ZINC000000388582
PDBe Ligand
XP1
PDB Entries
2v6n / 2vj1

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility8.46 mg/mLALOGPS
logP1.51ALOGPS
logP1.6Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)4.76Chemaxon
pKa (Strongest Basic)2.89Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area40.54 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity47.74 m3·mol-1Chemaxon
Polarizability17.61 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9604
Blood Brain Barrier+0.877
Caco-2 permeable+0.7947
P-glycoprotein substrateNon-substrate0.8174
P-glycoprotein inhibitor INon-inhibitor0.9825
P-glycoprotein inhibitor IINon-inhibitor0.9815
Renal organic cation transporterNon-inhibitor0.8844
CYP450 2C9 substrateNon-substrate0.7543
CYP450 2D6 substrateNon-substrate0.8452
CYP450 3A4 substrateNon-substrate0.5874
CYP450 1A2 substrateNon-inhibitor0.6643
CYP450 2C9 inhibitorNon-inhibitor0.9527
CYP450 2D6 inhibitorNon-inhibitor0.9523
CYP450 2C19 inhibitorNon-inhibitor0.9521
CYP450 3A4 inhibitorNon-inhibitor0.9652
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9613
Ames testNon AMES toxic0.8278
CarcinogenicityCarcinogens 0.5671
BiodegradationNot ready biodegradable0.7807
Rat acute toxicity2.1521 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9713
hERG inhibition (predictor II)Non-inhibitor0.9512
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-MSsplash10-01ba-1900000000-60aadc55ccf7b70ba268
GC-MS Spectrum - EI-BGC-MSsplash10-02t9-3900000000-2c3d138038a38784bb91
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-0e15bbbb828a97c9c8bd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-9cd6fd7e387eaadf648c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-7a2a8ed9148a02446a4d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-441a01e9b3541ee6e8b5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-5a9861eec4312130ca63
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxu-9300000000-b9e28166c284bf703969
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.4637691
predicted
DarkChem Lite v0.1.0
[M-H]-130.54109
predicted
DeepCCS 1.0 (2019)
[M+H]+141.9886691
predicted
DarkChem Lite v0.1.0
[M+H]+134.36871
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.59438
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Replicase polyprotein 1ab
Kind
Protein
Organism
SARS-CoV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Replicase polyprotein 1ab: Multifunctional protein involved in the transcription and replication of viral RNAs. Contains the proteinases responsible for the cleavages of the polyprotein.Host transl...
Gene Name
rep
Uniprot ID
P0C6X7
Uniprot Name
Replicase polyprotein 1ab
Molecular Weight
790241.63 Da
References
  1. 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. [Article]
Details2. Orf1a polyprotein
Kind
Protein
Organism
SARS-CoV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
orf1ab
Uniprot ID
A7J8L3
Uniprot Name
Orf1a polyprotein
Molecular Weight
486368.515 Da
References
  1. 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. [Article]

Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52