NAV

Trencam-3,2-Hopo

Identification

Generic Name
Trencam-3,2-Hopo
DrugBank Accession Number
DB04476
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 153.1354
Monoisotopic: 153.042593095
Chemical Formula
C7H7NO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNeutrophil gelatinase-associated lipocalinNot 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

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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Salicylamides
Alternative Parents
Benzamides / Catechols / Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Primary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative / Catechol / Hydrocarbon derivative / Organic nitrogen compound
show 9 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Z33JA2LC96
CAS number
Not Available
InChI Key
QCIDBNKTKNBPKM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)
IUPAC Name
2,3-dihydroxybenzamide
SMILES
NC(=O)C1=CC=CC(O)=C1O

References

General References
Not Available
PubChem Compound
449146
PubChem Substance
46505284
ChemSpider
395759
PDBe Ligand
DB1
PDB Entries
1x71

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 Solubility6.71 mg/mLALOGPS
logP0.42ALOGPS
logP0.87Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.32Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area83.55 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity39.1 m3·mol-1Chemaxon
Polarizability14.13 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9678
Blood Brain Barrier+0.6081
Caco-2 permeable-0.5809
P-glycoprotein substrateNon-substrate0.7947
P-glycoprotein inhibitor INon-inhibitor0.9808
P-glycoprotein inhibitor IINon-inhibitor0.9957
Renal organic cation transporterNon-inhibitor0.9496
CYP450 2C9 substrateNon-substrate0.8403
CYP450 2D6 substrateNon-substrate0.7404
CYP450 3A4 substrateNon-substrate0.7099
CYP450 1A2 substrateNon-inhibitor0.712
CYP450 2C9 inhibitorNon-inhibitor0.9762
CYP450 2D6 inhibitorNon-inhibitor0.9149
CYP450 2C19 inhibitorNon-inhibitor0.9369
CYP450 3A4 inhibitorNon-inhibitor0.876
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9479
Ames testNon AMES toxic0.6596
CarcinogenicityNon-carcinogens0.9019
BiodegradationReady biodegradable0.5799
Rat acute toxicity1.8819 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9955
hERG inhibition (predictor II)Non-inhibitor0.9397
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-MSsplash10-0udr-2900000000-cc01719b04a5860fa778
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-70034c79663585533899
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0900000000-472d5240573317da8155
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052o-9800000000-ce6b77d3790580d9e42b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-5900000000-f539716d143293a66172
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a525f5b3fbb2564680be
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fc0-9000000000-9e8a2d5c23289bd6aeff
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]-131.0802263
predicted
DarkChem Lite v0.1.0
[M-H]-130.60315
predicted
DeepCCS 1.0 (2019)
[M+H]+132.2849263
predicted
DarkChem Lite v0.1.0
[M+H]+133.32994
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.5653263
predicted
DarkChem Lite v0.1.0
[M+Na]+142.32881
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Neutrophil gelatinase-associated lipocalin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Iron-trafficking protein involved in multiple processes such as apoptosis, innate immunity and renal development. Binds iron through association with 2,5-dihydroxybenzoic acid (2,5-DHBA), a siderop...
Gene Name
LCN2
Uniprot ID
P80188
Uniprot Name
Neutrophil gelatinase-associated lipocalin
Molecular Weight
22587.915 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52