NAV

Bromo-WR99210

Identification

Generic Name
Bromo-WR99210
DrugBank Accession Number
DB04007
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 370.245
Monoisotopic: 369.080037556
Chemical Formula
C14H20BrN5O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydrofolate reductaseNot AvailableMycobacterium tuberculosis
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Bromobenzenes / Aminotriazines / Alkyl aryl ethers / Aryl bromides / 1,3,5-triazines / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds
show 4 more
Substituents
1,3,5-triazine / Alkyl aryl ether / Aminotriazine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Bromobenzene / Carboximidamide / Ether
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8S51TS26BA
CAS number
Not Available
InChI Key
MPXYCOHVHSXSDC-UHFFFAOYSA-N
InChI
InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
IUPAC Name
1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
SMILES
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC=C(Br)C=C1

References

General References
Not Available
PubChem Compound
2429
PubChem Substance
46508250
ChemSpider
2335
ChEMBL
CHEMBL126726
ZINC
ZINC000002046960
PDBe Ligand
WRB
PDB Entries
1dg7

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 Solubility0.0412 mg/mLALOGPS
logP1.9ALOGPS
logP1.76Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)7.63Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area98.46 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity87.53 m3·mol-1Chemaxon
Polarizability34.96 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.983
Blood Brain Barrier+0.8621
Caco-2 permeable-0.5666
P-glycoprotein substrateSubstrate0.6361
P-glycoprotein inhibitor IInhibitor0.5169
P-glycoprotein inhibitor IIInhibitor0.6937
Renal organic cation transporterInhibitor0.5331
CYP450 2C9 substrateNon-substrate0.8269
CYP450 2D6 substrateNon-substrate0.7995
CYP450 3A4 substrateSubstrate0.6056
CYP450 1A2 substrateNon-inhibitor0.5786
CYP450 2C9 inhibitorNon-inhibitor0.6917
CYP450 2D6 inhibitorNon-inhibitor0.7281
CYP450 2C19 inhibitorNon-inhibitor0.5506
CYP450 3A4 inhibitorNon-inhibitor0.7477
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6048
Ames testNon AMES toxic0.5653
CarcinogenicityNon-carcinogens0.8514
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6295 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8214
hERG inhibition (predictor II)Non-inhibitor0.5077
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-MSsplash10-006x-3910000000-e480ad52304d0b9883a2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0109000000-d364797d731d397219f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-0539000000-2bac49b0748b7015a118
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dm-0918000000-fd2d0555ca59a9960bb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05yi-8933000000-1f9744ba294ffc089496
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-0922000000-11533e863665da43f254
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-5913000000-7d7bacc6baba15fe6f1c
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]-173.85472
predicted
DeepCCS 1.0 (2019)
[M+H]+176.21272
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.30588
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydrofolate reductase
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
Specific Function
Dihydrofolate reductase activity
Gene Name
folA
Uniprot ID
P9WNX1
Uniprot Name
Dihydrofolate reductase
Molecular Weight
17872.18 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]
  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. [Article]

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